CID 193613

S-benzyl-l-cysteine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

InChIKey

GHBAYRBVXCRIHT-VIFPVBQESA-N

Compound name

(2R)-2-amino-3-benzylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 36
References: 1644
Patents: 211.0667 Da
Monoisotopic Mass: -1.2
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]+	212.07398	146.0
[M+Na]+	234.05592	151.4
[M-H]-	210.05942	147.4
[M+NH4]+	229.10052	163.6
[M+K]+	250.02986	148.1
[M+H-H2O]+	194.06396	139.7
[M+HCOO]-	256.06490	162.3
[M+CH3COO]-	270.08055	184.6
[M+Na-2H]-	232.04137	147.0
[M]+	211.06615	145.6
[M]-	211.06725	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe