CID 16227348

3-[(benzylcarbamoyl)amino]propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃

SMILES

C1=CC=C(C=C1)CNC(=O)NCCC(=O)O

InChI

InChI=1S/C11H14N2O3/c14-10(15)6-7-12-11(16)13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)(H2,12,13,16)

InChIKey

ZKXWPAGHEVGPNO-UHFFFAOYSA-N

Compound name

3-(benzylcarbamoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 222.10045 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.107726	149.3
[M+Na]+	245.089668	153.6
[M-H]-	221.093174	151.1
[M+NH4]+	240.134273	165.8
[M+K]+	261.063608	151.6
[M+H-H2O]+	205.097710	142.3
[M+HCOO]-	267.098651	172.8
[M+CH3COO]-	281.114301	189.6
[M+Na-2H]-	243.075116	154.0
[M]+	222.09990142	147.9
[M]-	222.10099858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe