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. Author manuscript; available in PMC: 2016 Aug 21.
Published in final edited form as: Analyst. 2015 Aug 21;140(16):5692–5699. doi: 10.1039/c5an00527b

Table 1.

Experimental (TIMS), literature,8, 26 and theoretical mobility values of molecular adduct complexes from familiar explosives.

Compound Ionic Form m/z TIMS Experimental Reported Ko
(cm2/V·s)
Theoretical
CCS
(Å2)
Ko
(cm2/V·s)
CCS
(Å2)
TNT [M−H] 226.010 1.48 143 1.48 136
RDX+NH4Cl [M+Cl] 257.003 1.44 147 1.44* 149
RDX+NH4NO3 [M+NO3] 284.022 1.36 154 1.35* 152
HMX+NH4Cl [M+Cl] 331.015 1.29 161 1.25 162
HMX+HCO2 [M+HCOOH-H] 341.044 1.28 162 - 161
HMX+NH4C2H3O2 [M+CH3COOH-H] 355.059 1.23 169 - 169
HMX+NH4NO3 [M+NO3] 358.034 1.23 167 - 165
PETN [M*] 316.013 1.37 152 - 151
PETN+NH4Cl [M+Cl] 350.982 1.17 178 1.20 182
PETN+HCO2 [M+HCOOH-H] 361.011 1.14 182 - 179
PETN+NH4NO3 [M+NO3] 378.001 1.11 187 1.14 188

Literature values used in the TIMS calibration are denoted with *. A Ko error of less than 0.5% was observed in the TIMS replicate measurements.