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: 124
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]+	180.101916	138.4
[M+Na]+	202.083858	144.5
[M-H]-	178.087364	140.7
[M+NH4]+	197.128463	157.4
[M+K]+	218.057798	142.8
[M+H-H2O]+	162.091900	133.0
[M+HCOO]-	224.092841	160.3
[M+CH3COO]-	238.108491	180.9
[M+Na-2H]-	200.069306	145.4
[M]+	179.09409142	137.1
[M]-	179.09518858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe