CID 719629

N-(4-aminobenzoyl)-beta-alanine

Structural Information

Molecular Formula
C10H12N2O3
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N
InChI
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
InChIKey
VHAXWROFYVPXMZ-UHFFFAOYSA-N
Compound name
3-[(4-aminobenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

381
Patents

208.0848 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.092076 144.9
[M+Na]+ 231.074018 150.5
[M-H]- 207.077524 146.7
[M+NH4]+ 226.118623 161.9
[M+K]+ 247.047958 148.5
[M+H-H2O]+ 191.082060 138.3
[M+HCOO]- 253.083001 168.0
[M+CH3COO]- 267.098651 187.9
[M+Na-2H]- 229.059466 148.3
[M]+ 208.08425142 142.6
[M]- 208.08534858 142.6
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