CID 23009762

5-chloro-2-methyl-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C8H6ClNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
KSLZRIXXMKXDEO-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

204
Patents

214.99854 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 138.6
[M+Na]+ 237.987758 147.9
[M-H]- 213.991264 141.7
[M+NH4]+ 233.032363 156.9
[M+K]+ 253.961698 140.8
[M+H-H2O]+ 197.995800 139.3
[M+HCOO]- 259.996741 158.3
[M+CH3COO]- 274.012391 177.9
[M+Na-2H]- 235.973206 144.1
[M]+ 214.99799142 139.9
[M]- 214.99908858 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