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]+ 177.021606 135.8
[M+Na]+ 199.003548 142.1
[M-H]- 175.007054 133.3
[M+NH4]+ 194.048153 154.6
[M+K]+ 214.977488 139.7
[M+H-H2O]+ 159.011590 131.0
[M+HCOO]- 221.012531 150.5
[M+CH3COO]- 235.028181 172.1
[M+Na-2H]- 196.988996 136.1
[M]+ 176.01378142 137.5
[M]- 176.01487858 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.