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]+ 209.06308 145.0
[M+Na]+ 231.04502 152.1
[M-H]- 207.04852 148.5
[M+NH4]+ 226.08962 164.4
[M+K]+ 247.01896 149.0
[M+H-H2O]+ 191.05306 138.8
[M+HCOO]- 253.05400 163.5
[M+CH3COO]- 267.06965 183.0
[M+Na-2H]- 229.03047 147.6
[M]+ 208.05525 148.4
[M]- 208.05635 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.