CID 510844

2,4-dioxo-4-(thiophen-3-yl)butanoic acid

Structural Information

Molecular Formula
C8H6O4S
SMILES
C1=CSC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H6O4S/c9-6(3-7(10)8(11)12)5-1-2-13-4-5/h1-2,4H,3H2,(H,11,12)
InChIKey
XGDKWSCYRNCHSE-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-thiophen-3-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

197.99867 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00595 141.6
[M+Na]+ 220.98789 148.8
[M-H]- 196.99139 144.2
[M+NH4]+ 216.03249 161.9
[M+K]+ 236.96183 147.2
[M+H-H2O]+ 180.99593 136.5
[M+HCOO]- 242.99687 158.7
[M+CH3COO]- 257.01252 177.6
[M+Na-2H]- 218.97334 140.9
[M]+ 197.99812 144.0
[M]- 197.99922 144.0
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