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]+ 209.06308 145.9
[M+Na]+ 231.04502 157.1
[M+NH4]+ 226.08962 153.9
[M+K]+ 247.01896 148.5
[M-H]- 207.04852 147.2
[M+Na-2H]- 229.03047 151.1
[M]+ 208.05525 148.2
[M]- 208.05635 148.2
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.