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]+ 191.03726 140.2
[M+Na]+ 213.01920 146.1
[M-H]- 189.02270 137.5
[M+NH4]+ 208.06380 158.5
[M+K]+ 228.99314 143.5
[M+H-H2O]+ 173.02724 135.3
[M+HCOO]- 235.02818 154.6
[M+CH3COO]- 249.04383 175.1
[M+Na-2H]- 211.00465 140.1
[M]+ 190.02943 142.3
[M]- 190.03053 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.