CID 13359

Ethitanin

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

CCOC(=O)[C@H](CS)N

InChI

InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1

InChIKey

YVKSGVDJQXLXDV-BYPYZUCNSA-N

Compound name

ethyl (2R)-2-amino-3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 138
References: 3903
Patents: 149.05106 Da
Monoisotopic Mass: -0.1
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]+	150.05834	131.1
[M+Na]+	172.04028	137.5
[M-H]-	148.04378	131.1
[M+NH4]+	167.08488	152.2
[M+K]+	188.01422	137.1
[M+H-H2O]+	132.04832	125.8
[M+HCOO]-	194.04926	148.5
[M+CH3COO]-	208.06491	176.2
[M+Na-2H]-	170.02573	131.9
[M]+	149.05051	132.9
[M]-	149.05161	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe