CID 44719326

2-chloro-3-methyl-1,4-dinitrobenzene

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
CC1=C(C=CC(=C1Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O4/c1-4-5(9(11)12)2-3-6(7(4)8)10(13)14/h2-3H,1H3
InChIKey
IQMJXFVNRNGVLP-UHFFFAOYSA-N
Compound name
2-chloro-3-methyl-1,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 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

No patent data available for this compound.