CID 450313

H-cys(bzl)-ome.hcl

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

COC(=O)[C@H](CSCC1=CC=CC=C1)N

InChI

InChI=1S/C11H15NO2S/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9/h2-6,10H,7-8,12H2,1H3/t10-/m0/s1

InChIKey

DELQRANKBWOLJQ-JTQLQIEISA-N

Compound name

methyl (2R)-2-amino-3-benzylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 146
Patents: 225.08235 Da
Monoisotopic Mass: 1.4
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]+	226.089626	150.7
[M+Na]+	248.071568	156.1
[M-H]-	224.075074	153.4
[M+NH4]+	243.116173	168.5
[M+K]+	264.045508	153.5
[M+H-H2O]+	208.079610	143.9
[M+HCOO]-	270.080551	168.1
[M+CH3COO]-	284.096201	189.5
[M+Na-2H]-	246.057016	151.6
[M]+	225.08180142	152.4
[M]-	225.08289858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe