CID 233486

N-benzoyl-beta-alanine methyl ester

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC(=O)CCNC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H13NO3/c1-15-10(13)7-8-12-11(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)

InChIKey

RZZNKCALONWEAZ-UHFFFAOYSA-N

Compound name

methyl 3-benzamidopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 207.08954 Da
Monoisotopic Mass: 1.0
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]+	208.096816	145.4
[M+Na]+	230.078758	151.1
[M-H]-	206.082264	148.7
[M+NH4]+	225.123363	163.7
[M+K]+	246.052698	150.0
[M+H-H2O]+	190.086800	138.7
[M+HCOO]-	252.087741	169.4
[M+CH3COO]-	266.103391	186.9
[M+Na-2H]-	228.064206	150.3
[M]+	207.08899142	146.7
[M]-	207.09008858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe