CID 458859

2-(3,4-diaminobenzoyl)benzoic acid

Structural Information

Molecular Formula
C14H12N2O3
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)N)N)C(=O)O
InChI
InChI=1S/C14H12N2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,15-16H2,(H,18,19)
InChIKey
WQNABHHVKJCXJQ-UHFFFAOYSA-N
Compound name
2-(3,4-diaminobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

256.08478 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09206 156.8
[M+Na]+ 279.07400 163.8
[M-H]- 255.07750 162.0
[M+NH4]+ 274.11860 171.7
[M+K]+ 295.04794 160.1
[M+H-H2O]+ 239.08204 149.4
[M+HCOO]- 301.08298 179.5
[M+CH3COO]- 315.09863 198.6
[M+Na-2H]- 277.05945 158.5
[M]+ 256.08423 153.5
[M]- 256.08533 153.5
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