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 145.1
[M+Na]+ 231.04502 151.7
[M-H]- 207.04852 147.1
[M+NH4]+ 226.08962 163.7
[M+K]+ 247.01896 147.6
[M+H-H2O]+ 191.05306 139.2
[M+HCOO]- 253.05400 162.1
[M+CH3COO]- 267.06965 181.0
[M+Na-2H]- 229.03047 147.3
[M]+ 208.05525 146.8
[M]- 208.05635 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.