CID 257223

N-benzoyl-2-methylalanine

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CC(C)(C(=O)O)NC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H13NO3/c1-11(2,10(14)15)12-9(13)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)(H,14,15)

InChIKey

AXAMLHJXUICVAY-UHFFFAOYSA-N

Compound name

2-benzamido-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 207.08954 Da
Monoisotopic Mass: 1.4
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]+	208.09682	144.9
[M+Na]+	230.07876	150.5
[M-H]-	206.08226	147.1
[M+NH4]+	225.12336	162.5
[M+K]+	246.05270	149.0
[M+H-H2O]+	190.08680	139.2
[M+HCOO]-	252.08774	165.8
[M+CH3COO]-	266.10339	185.3
[M+Na-2H]-	228.06421	150.1
[M]+	207.08899	143.9
[M]-	207.09009	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe