CID 12678866

2-methyl-n-phenylalanine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C)(C(=O)O)NC1=CC=CC=C1

InChI

InChI=1S/C10H13NO2/c1-10(2,9(12)13)11-8-6-4-3-5-7-8/h3-7,11H,1-2H3,(H,12,13)

InChIKey

VPCYMDCQKGJWDO-UHFFFAOYSA-N

Compound name

2-anilino-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 179.09464 Da
Monoisotopic Mass: 2.1
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]+	180.10192	139.2
[M+Na]+	202.08386	149.5
[M+NH4]+	197.12846	146.6
[M+K]+	218.05780	144.9
[M-H]-	178.08736	140.1
[M+Na-2H]-	200.06931	145.3
[M]+	179.09409	140.7
[M]-	179.09519	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe