CID 80444

7330-46-3

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)C(=O)O)C(=O)O)N
InChI
InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
InChIKey
QRUWUSOUUMPANJ-UHFFFAOYSA-N
Compound name
2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

2186
Patents

286.09537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 164.5
[M+Na]+ 309.08459 171.3
[M-H]- 285.08809 168.4
[M+NH4]+ 304.12919 177.6
[M+K]+ 325.05853 167.5
[M+H-H2O]+ 269.09263 157.1
[M+HCOO]- 331.09357 185.4
[M+CH3COO]- 345.10922 203.2
[M+Na-2H]- 307.07004 164.5
[M]+ 286.09482 161.5
[M]- 286.09592 161.5
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