CID 510836

4-[3-(3-fluorophenyl)sulfanyl-2-thienyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C14H9FO4S2
SMILES
C1=CC(=CC(=C1)SC2=C(SC=C2)C(=O)CC(=O)C(=O)O)F
InChI
InChI=1S/C14H9FO4S2/c15-8-2-1-3-9(6-8)21-12-4-5-20-13(12)10(16)7-11(17)14(18)19/h1-6H,7H2,(H,18,19)
InChIKey
VMMRGVITZVJCCW-UHFFFAOYSA-N
Compound name
4-[3-(3-fluorophenyl)sulfanylthiophen-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.9926 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99988 169.8
[M+Na]+ 346.98182 177.3
[M-H]- 322.98532 174.0
[M+NH4]+ 342.02642 185.2
[M+K]+ 362.95576 172.1
[M+H-H2O]+ 306.98986 163.0
[M+HCOO]- 368.99080 179.9
[M+CH3COO]- 383.00645 200.8
[M+Na-2H]- 344.96727 165.8
[M]+ 323.99205 172.8
[M]- 323.99315 172.8
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.