CID 6108

4-nitrobenzoic acid

Structural Information

Molecular Formula
C7H5NO4
SMILES
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChIKey
OTLNPYWUJOZPPA-UHFFFAOYSA-N
Compound name
4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

239
References

32855
Patents

167.02185 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.029126 128.8
[M+Na]+ 190.011068 136.3
[M-H]- 166.014574 131.6
[M+NH4]+ 185.055673 147.7
[M+K]+ 205.985008 131.1
[M+H-H2O]+ 150.019110 128.1
[M+HCOO]- 212.020051 153.4
[M+CH3COO]- 226.035701 168.6
[M+Na-2H]- 187.996516 136.6
[M]+ 167.02130142 126.9
[M]- 167.02239858 126.9
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