CID 5248947

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
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

No literature data available for this compound.

Patent stripe

patents stripe