CID 53441762

6052-54-6

Structural Information

Molecular Formula
C8H6O3S
SMILES
C1=CSC(=C1)C=CC(=O)C(=O)O
InChI
InChI=1S/C8H6O3S/c9-7(8(10)11)4-3-6-2-1-5-12-6/h1-5H,(H,10,11)
InChIKey
NAYMUXHDTVARLD-UHFFFAOYSA-N
Compound name
2-oxo-4-thiophen-2-ylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

182.00377 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.011046 138.5
[M+Na]+ 204.992988 146.3
[M-H]- 180.996494 141.2
[M+NH4]+ 200.037593 159.7
[M+K]+ 220.966928 143.7
[M+H-H2O]+ 165.001030 133.5
[M+HCOO]- 227.001971 156.5
[M+CH3COO]- 241.017621 174.0
[M+Na-2H]- 202.978436 138.7
[M]+ 182.00322142 140.1
[M]- 182.00431858 140.1
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