CID 5921548

3-((3-carboxypropyl)thio)acrylic acid

Structural Information

Molecular Formula
C7H10O4S
SMILES
C(CC(=O)O)CS/C=C/C(=O)O
InChI
InChI=1S/C7H10O4S/c8-6(9)2-1-4-12-5-3-7(10)11/h3,5H,1-2,4H2,(H,8,9)(H,10,11)/b5-3+
InChIKey
ZZVSGQUJCJHNLE-HWKANZROSA-N
Compound name
4-[(E)-2-carboxyethenyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.02998 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.037256 140.2
[M+Na]+ 213.019198 146.1
[M-H]- 189.022704 137.5
[M+NH4]+ 208.063803 158.5
[M+K]+ 228.993138 143.5
[M+H-H2O]+ 173.027240 135.3
[M+HCOO]- 235.028181 154.6
[M+CH3COO]- 249.043831 175.1
[M+Na-2H]- 211.004646 140.1
[M]+ 190.02943142 142.3
[M]- 190.03052858 142.3
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.