CID 5373873

Acrylic acid, 3-(phenylthio)-, ethyl ester

Structural Information

Molecular Formula
C11H12O2S
SMILES
CCOC(=O)/C=C\SC1=CC=CC=C1
InChI
InChI=1S/C11H12O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
InChIKey
PNBDVKSFHMUOKR-HJWRWDBZSA-N
Compound name
ethyl (Z)-3-phenylsulfanylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.063076 145.0
[M+Na]+ 231.045018 152.1
[M-H]- 207.048524 148.5
[M+NH4]+ 226.089623 164.4
[M+K]+ 247.018958 149.0
[M+H-H2O]+ 191.053060 138.8
[M+HCOO]- 253.054001 163.5
[M+CH3COO]- 267.069651 183.0
[M+Na-2H]- 229.030466 147.6
[M]+ 208.05525142 148.4
[M]- 208.05634858 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.