CID 58540092

4-oxo-5,6-dihydro-4h-cyclopenta[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H6O3S
SMILES
C1CC(=O)C2=C1SC(=C2)C(=O)O
InChI
InChI=1S/C8H6O3S/c9-5-1-2-6-4(5)3-7(12-6)8(10)11/h3H,1-2H2,(H,10,11)
InChIKey
KVBZMGGOMWCGQL-UHFFFAOYSA-N
Compound name
4-oxo-5,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

182.00377 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.01105 137.4
[M+Na]+ 204.99299 147.4
[M-H]- 180.99649 141.7
[M+NH4]+ 200.03759 162.1
[M+K]+ 220.96693 145.1
[M+H-H2O]+ 165.00103 134.1
[M+HCOO]- 227.00197 155.6
[M+CH3COO]- 241.01762 175.2
[M+Na-2H]- 202.97844 137.7
[M]+ 182.00322 139.8
[M]- 182.00432 139.8
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

patents stripe