CID 8497

3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

63
References

8524
Patents

167.02185 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02913 129.3
[M+Na]+ 190.01107 141.9
[M+NH4]+ 185.05567 136.8
[M+K]+ 205.98501 140.1
[M-H]- 166.01457 131.3
[M+Na-2H]- 187.99652 135.2
[M]+ 167.02130 131.4
[M]- 167.02240 131.4
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