CID 9860314

117907-43-4

Structural Information

Molecular Formula
C13H11N3O4
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=C(C=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)
InChIKey
YESOPQNVGIQNEV-UHFFFAOYSA-N
Compound name
2-(4-amino-2-nitroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4400
Patents

273.07495 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.082226 155.8
[M+Na]+ 296.064168 161.4
[M-H]- 272.067674 161.2
[M+NH4]+ 291.108773 169.2
[M+K]+ 312.038108 154.0
[M+H-H2O]+ 256.072210 152.5
[M+HCOO]- 318.073151 180.9
[M+CH3COO]- 332.088801 194.5
[M+Na-2H]- 294.049616 161.8
[M]+ 273.07440142 151.7
[M]- 273.07549858 151.7
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