CID 10846366

4-chloro-2-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
CC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H6ClNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
KKNSDWSYFJIEKU-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

214.99854 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 138.6
[M+Na]+ 237.98776 147.9
[M-H]- 213.99126 141.7
[M+NH4]+ 233.03236 156.9
[M+K]+ 253.96170 140.8
[M+H-H2O]+ 197.99580 139.3
[M+HCOO]- 259.99674 158.3
[M+CH3COO]- 274.01239 177.9
[M+Na-2H]- 235.97321 144.1
[M]+ 214.99799 139.9
[M]- 214.99909 139.9
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