CID 1502062

17557-76-5

Structural Information

Molecular Formula
C14H12N2O4
SMILES
C1=CC(=C(C=C1N)C(=O)O)C2=C(C=C(C=C2)N)C(=O)O
InChI
InChI=1S/C14H12N2O4/c15-7-1-3-9(11(5-7)13(17)18)10-4-2-8(16)6-12(10)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKey
MKHDOBRSMHTMOK-UHFFFAOYSA-N
Compound name
5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

806
Patents

272.0797 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.086976 160.0
[M+Na]+ 295.068918 167.3
[M-H]- 271.072424 164.1
[M+NH4]+ 290.113523 173.7
[M+K]+ 311.042858 163.6
[M+H-H2O]+ 255.076960 152.8
[M+HCOO]- 317.077901 181.3
[M+CH3COO]- 331.093551 200.2
[M+Na-2H]- 293.054366 160.5
[M]+ 272.07915142 156.7
[M]- 272.08024858 156.7
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