CID 6934183

701907-44-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC(=CC=C1)[C@H](CC(=O)O)N

InChI

InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey

HMLYKNGYKKJNLC-VIFPVBQESA-N

Compound name

(3S)-3-amino-3-(3-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.09464 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]+	180.10192	139.3
[M+Na]+	202.08386	149.7
[M+NH4]+	197.12846	146.7
[M+K]+	218.05780	145.1
[M-H]-	178.08736	140.6
[M+Na-2H]-	200.06931	144.4
[M]+	179.09409	140.8
[M]-	179.09519	140.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.