CID 101403

2-(3-nitroanilino)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

28
Patents

258.06406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07134 154.2
[M+Na]+ 281.05328 167.4
[M+NH4]+ 276.09788 161.3
[M+K]+ 297.02722 164.3
[M-H]- 257.05678 159.1
[M+Na-2H]- 279.03873 162.2
[M]+ 258.06351 157.2
[M]- 258.06461 157.2
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