CID 78918

4-chloro-3,5-dinitrotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

215.99379 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00107 142.9
[M+Na]+ 238.98301 158.0
[M+NH4]+ 234.02761 151.1
[M+K]+ 254.95695 156.7
[M-H]- 214.98651 147.3
[M+Na-2H]- 236.96846 148.7
[M]+ 215.99324 146.4
[M]- 215.99434 146.4
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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