CID 22676929

95175-38-5

Structural Information

Molecular Formula

C₁₁H₁₂O₂S

SMILES

C=CC(=O)OCCSC1=CC=CC=C1

InChI

InChI=1S/C11H12O2S/c1-2-11(12)13-8-9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2

InChIKey

RHOOUTWPJJQGSK-UHFFFAOYSA-N

Compound name

2-phenylsulfanylethyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2074
Patents: 208.0558 Da
Monoisotopic Mass: 2.9
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]+	209.063076	144.8
[M+Na]+	231.045018	151.8
[M-H]-	207.048524	148.3
[M+NH4]+	226.089623	164.1
[M+K]+	247.018958	148.7
[M+H-H2O]+	191.053060	138.6
[M+HCOO]-	253.054001	163.2
[M+CH3COO]-	267.069651	183.6
[M+Na-2H]-	229.030466	147.4
[M]+	208.05525142	148.3
[M]-	208.05634858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe