CID 510856

Bdbm50174458

Structural Information

Molecular Formula
C14H9ClO4S2
SMILES
C1=CC(=CC(=C1)Cl)SC2=C(C=CS2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H9ClO4S2/c15-8-2-1-3-9(6-8)21-14-10(4-5-20-14)11(16)7-12(17)13(18)19/h1-6H,7H2,(H,18,19)
InChIKey
VIGZQJWQPFROCV-UHFFFAOYSA-N
Compound name
4-[2-(3-chlorophenyl)sulfanylthiophen-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.96307 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.97035 172.7
[M+Na]+ 362.95229 180.8
[M-H]- 338.95579 178.6
[M+NH4]+ 357.99689 188.6
[M+K]+ 378.92623 174.7
[M+H-H2O]+ 322.96033 168.1
[M+HCOO]- 384.96127 179.6
[M+CH3COO]- 398.97692 201.8
[M+Na-2H]- 360.93774 169.1
[M]+ 339.96252 178.7
[M]- 339.96362 178.7
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.