CID 253802

5-chloro-2,4-dinitrotoluene

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
InChIKey
KPDPGZNHKMJEFZ-UHFFFAOYSA-N
Compound name
1-chloro-5-methyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

215.99379 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00107 143.2
[M+Na]+ 238.98301 151.4
[M-H]- 214.98651 147.0
[M+NH4]+ 234.02761 160.6
[M+K]+ 254.95695 141.0
[M+H-H2O]+ 198.99105 147.8
[M+HCOO]- 260.99199 165.1
[M+CH3COO]- 275.00764 176.6
[M+Na-2H]- 236.96846 150.9
[M]+ 215.99324 142.9
[M]- 215.99434 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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