CID 5702439

3-(styrylthio)propanoic acid

Structural Information

Molecular Formula
C11H12O2S
SMILES
C1=CC=C(C=C1)/C=C/SCCC(=O)O
InChI
InChI=1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/b8-6+
InChIKey
KFDYJVLPKDVZJC-SOFGYWHQSA-N
Compound name
3-[(E)-2-phenylethenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.063076 145.1
[M+Na]+ 231.045018 151.7
[M-H]- 207.048524 147.1
[M+NH4]+ 226.089623 163.7
[M+K]+ 247.018958 147.6
[M+H-H2O]+ 191.053060 139.2
[M+HCOO]- 253.054001 162.1
[M+CH3COO]- 267.069651 181.0
[M+Na-2H]- 229.030466 147.3
[M]+ 208.05525142 146.8
[M]- 208.05634858 146.8
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.