CID 71587283

Butyl beta-(methylthio)acrylate

Structural Information

Molecular Formula

C₈H₁₄O₂S

SMILES

CCCCOC(=O)/C=C/SC

InChI

InChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+

InChIKey

OMQHWYJQYZPKPJ-FNORWQNLSA-N

Compound name

butyl (E)-3-methylsulfanylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 33
Patents: 174.07146 Da
Monoisotopic Mass: 2.1
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]+	175.07874	138.3
[M+Na]+	197.06068	145.1
[M-H]-	173.06418	138.6
[M+NH4]+	192.10528	159.3
[M+K]+	213.03462	143.5
[M+H-H2O]+	157.06872	133.3
[M+HCOO]-	219.06966	155.9
[M+CH3COO]-	233.08531	178.7
[M+Na-2H]-	195.04613	139.7
[M]+	174.07091	143.1
[M]-	174.07201	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe