CID 510853

Schembl7828681

Structural Information

Molecular Formula
C15H11ClO4S
SMILES
C1=CC(=CC(=C1)Cl)CC2=C(C=CS2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H11ClO4S/c16-10-3-1-2-9(6-10)7-14-11(4-5-21-14)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKey
WKHREYBUZJDFIZ-UHFFFAOYSA-N
Compound name
4-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

322.00665 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.01393 170.7
[M+Na]+ 344.99587 178.6
[M-H]- 320.99937 176.8
[M+NH4]+ 340.04047 187.1
[M+K]+ 360.96981 173.4
[M+H-H2O]+ 305.00391 165.5
[M+HCOO]- 367.00485 182.8
[M+CH3COO]- 381.02050 200.3
[M+Na-2H]- 342.98132 167.7
[M]+ 322.00610 176.2
[M]- 322.00720 176.2
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.