CID 27134

2-(ethylthio)ethyl acrylate

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

CCSCCOC(=O)C=C

InChI

InChI=1S/C7H12O2S/c1-3-7(8)9-5-6-10-4-2/h3H,1,4-6H2,2H3

InChIKey

AJJCQYIECZAJBB-UHFFFAOYSA-N

Compound name

2-ethylsulfanylethyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 286
Patents: 160.0558 Da
Monoisotopic Mass: 1.5
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]+	161.063076	133.7
[M+Na]+	183.045018	140.8
[M-H]-	159.048524	134.1
[M+NH4]+	178.089623	155.1
[M+K]+	199.018958	139.4
[M+H-H2O]+	143.053060	128.7
[M+HCOO]-	205.054001	151.5
[M+CH3COO]-	219.069651	176.4
[M+Na-2H]-	181.030466	135.5
[M]+	160.05525142	138.2
[M]-	160.05634858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe