CID 737976

(s)-3-(p-methylphenyl)-beta-alanine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

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

InChIKey

XPDAKEOBPKFUAH-VIFPVBQESA-N

Compound name

(3S)-3-amino-3-(4-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
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	145.6
[M-H]-	178.08736	141.2
[M+NH4]+	197.12846	158.1
[M+K]+	218.05780	143.6
[M+H-H2O]+	162.09190	133.5
[M+HCOO]-	224.09284	161.1
[M+CH3COO]-	238.10849	182.0
[M+Na-2H]-	200.06931	142.4
[M]+	179.09409	137.2
[M]-	179.09519	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe