CID 17286

5-chloro-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4ClNO4
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
ZKUYSJHXBFFGPU-UHFFFAOYSA-N
Compound name
5-chloro-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1022
Patents

200.98288 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.99016 134.1
[M+Na]+ 223.97210 147.8
[M+NH4]+ 219.01670 141.8
[M+K]+ 239.94604 145.3
[M-H]- 199.97560 136.1
[M+Na-2H]- 221.95755 139.9
[M]+ 200.98233 136.6
[M]- 200.98343 136.6
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

patents stripe