CID 5383225

3-((2-carboxyethyl)thio)acrylic acid

Structural Information

Molecular Formula
C6H8O4S
SMILES
C(CS/C=C/C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4S/c7-5(8)1-3-11-4-2-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+
InChIKey
RYKRNZNOIFBIAF-HNQUOIGGSA-N
Compound name
3-[(E)-2-carboxyethenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.01433 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 135.8
[M+Na]+ 199.00355 142.1
[M-H]- 175.00705 133.3
[M+NH4]+ 194.04815 154.6
[M+K]+ 214.97749 139.7
[M+H-H2O]+ 159.01159 131.0
[M+HCOO]- 221.01253 150.5
[M+CH3COO]- 235.02818 172.1
[M+Na-2H]- 196.98900 136.1
[M]+ 176.01378 137.5
[M]- 176.01488 137.5
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.