CID 4763851

3-[(4-nitrophenyl)amino]benzoic acid

Structural Information

Molecular Formula
C13H10N2O4
SMILES
C1=CC(=CC(=C1)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
InChIKey
YRZASYCIZSWCKB-UHFFFAOYSA-N
Compound name
3-(4-nitroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

258.06406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07134 152.9
[M+Na]+ 281.05328 158.5
[M-H]- 257.05678 158.5
[M+NH4]+ 276.09788 167.3
[M+K]+ 297.02722 151.4
[M+H-H2O]+ 241.06132 149.8
[M+HCOO]- 303.06226 177.7
[M+CH3COO]- 317.07791 188.8
[M+Na-2H]- 279.03873 160.0
[M]+ 258.06351 150.1
[M]- 258.06461 150.1
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