CID 3016421

3-(benzoylamino)-2-methylpropionic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

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

InChI

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

InChIKey

CCEBPEVKSYSXIR-UHFFFAOYSA-N

Compound name

3-benzamido-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 48
Patents: 207.08954 Da
Monoisotopic Mass: 1.3
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	145.9
[M+Na]+	230.078758	150.9
[M-H]-	206.082264	147.9
[M+NH4]+	225.123363	163.3
[M+K]+	246.052698	149.4
[M+H-H2O]+	190.086800	139.6
[M+HCOO]-	252.087741	167.4
[M+CH3COO]-	266.103391	186.0
[M+Na-2H]-	228.064206	149.1
[M]+	207.08899142	144.8
[M]-	207.09008858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe