CID 510819

4-(3-chloro-2-thienyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C8H5ClO4S
SMILES
C1=CSC(=C1Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H5ClO4S/c9-4-1-2-14-7(4)5(10)3-6(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKey
PPUZCASVXKAYQO-UHFFFAOYSA-N
Compound name
4-(3-chlorothiophen-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9597 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96698 145.5
[M+Na]+ 254.94892 154.2
[M-H]- 230.95242 148.6
[M+NH4]+ 249.99352 165.6
[M+K]+ 270.92286 150.7
[M+H-H2O]+ 214.95696 141.8
[M+HCOO]- 276.95790 158.2
[M+CH3COO]- 290.97355 182.6
[M+Na-2H]- 252.93437 144.0
[M]+ 231.95915 150.2
[M]- 231.96025 150.2
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.