CID 304974

2-(alpha-carboxybenzylamino)benzoic acid

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1=CC=C(C=C1)C(C(=O)O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H13NO4/c17-14(18)11-8-4-5-9-12(11)16-13(15(19)20)10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)(H,19,20)
InChIKey
JQTHUVDYBPXSFO-UHFFFAOYSA-N
Compound name
2-[[carboxy(phenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

271.08447 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.091746 159.6
[M+Na]+ 294.073688 164.2
[M-H]- 270.077194 163.5
[M+NH4]+ 289.118293 173.2
[M+K]+ 310.047628 161.2
[M+H-H2O]+ 254.081730 152.0
[M+HCOO]- 316.082671 179.8
[M+CH3COO]- 330.098321 195.7
[M+Na-2H]- 292.059136 162.3
[M]+ 271.08392142 157.4
[M]- 271.08501858 157.4
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