CID 6934236

(3r)-3-azaniumyl-3-(4-methylsulfanylphenyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

CSC1=CC=C(C=C1)[C@@H](CC(=O)O)N

InChI

InChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1

InChIKey

ZJVWWXSYESPZPZ-SECBINFHSA-N

Compound name

(3R)-3-amino-3-(4-methylsulfanylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.0667 Da
Monoisotopic Mass: -0.9
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]+	212.073976	145.7
[M+Na]+	234.055918	151.9
[M-H]-	210.059424	147.4
[M+NH4]+	229.100523	163.6
[M+K]+	250.029858	148.6
[M+H-H2O]+	194.063960	139.6
[M+HCOO]-	256.064901	161.9
[M+CH3COO]-	270.080551	185.8
[M+Na-2H]-	232.041366	146.0
[M]+	211.06615142	145.7
[M]-	211.06724858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.