CID 178244174

2-oxo-3-(1-oxothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
C1=CS(=O)C(=C1)CC(=O)C(=O)O
InChI
InChI=1S/C7H6O4S/c8-6(7(9)10)4-5-2-1-3-12(5)11/h1-3H,4H2,(H,9,10)
InChIKey
HGXWJRTWJXQIIN-UHFFFAOYSA-N
Compound name
2-oxo-3-(1-oxothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.99867 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 136.2
[M+Na]+ 208.987888 144.9
[M-H]- 184.991394 139.3
[M+NH4]+ 204.032493 157.4
[M+K]+ 224.961828 143.0
[M+H-H2O]+ 168.995930 131.4
[M+HCOO]- 230.996871 154.6
[M+CH3COO]- 245.012521 175.0
[M+Na-2H]- 206.973336 136.4
[M]+ 185.99812142 139.2
[M]- 185.99921858 139.2
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.