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

42
Patents

215.99379 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.001066 143.2
[M+Na]+ 238.983008 151.4
[M-H]- 214.986514 147.0
[M+NH4]+ 234.027613 160.6
[M+K]+ 254.956948 141.0
[M+H-H2O]+ 198.991050 147.8
[M+HCOO]- 260.991991 165.1
[M+CH3COO]- 275.007641 176.6
[M+Na-2H]- 236.968456 150.9
[M]+ 215.99324142 142.9
[M]- 215.99433858 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