CID 77694

2-thiopheneglyoxylic acid

Structural Information

Molecular Formula
C6H4O3S
SMILES
C1=CSC(=C1)C(=O)C(=O)O
InChI
InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
InChIKey
GIWRVUADKUVEGU-UHFFFAOYSA-N
Compound name
2-oxo-2-thiophen-2-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

541
Patents

155.98811 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.99539 130.1
[M+Na]+ 178.97733 138.4
[M-H]- 154.98083 133.0
[M+NH4]+ 174.02193 152.3
[M+K]+ 194.95127 136.9
[M+H-H2O]+ 138.98537 125.4
[M+HCOO]- 200.98631 148.5
[M+CH3COO]- 215.00196 169.6
[M+Na-2H]- 176.96278 131.3
[M]+ 155.98756 131.7
[M]- 155.98866 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe