CID 11469245

Schembl4234637

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CS(=O)CCOC(=O)C=C

InChI

InChI=1S/C6H10O3S/c1-3-6(7)9-4-5-10(2)8/h3H,1,4-5H2,2H3

InChIKey

TZKAAJHHGXWOGK-UHFFFAOYSA-N

Compound name

2-methylsulfinylethyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 162.03506 Da
Monoisotopic Mass: -0.2
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]+	163.04234	131.7
[M+Na]+	185.02428	139.2
[M-H]-	161.02778	132.3
[M+NH4]+	180.06888	152.9
[M+K]+	200.99822	138.3
[M+H-H2O]+	145.03232	126.9
[M+HCOO]-	207.03326	149.3
[M+CH3COO]-	221.04891	175.3
[M+Na-2H]-	183.00973	133.0
[M]+	162.03451	136.0
[M]-	162.03561	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe