CID 6480744

Chembl370296

Structural Information

Molecular Formula
C16H9ClFNO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C16H9ClFNO4S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)19-8-4-2-7(18)3-5-8/h2-6,19H,1H3
InChIKey
JMSSOGGYGPRQHE-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-fluoroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.9925 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.99978 177.6
[M+Na]+ 387.98172 189.0
[M-H]- 363.98522 185.3
[M+NH4]+ 383.02632 194.7
[M+K]+ 403.95566 183.0
[M+H-H2O]+ 347.98976 171.6
[M+HCOO]- 409.99070 191.1
[M+CH3COO]- 424.00635 214.1
[M+Na-2H]- 385.96717 176.6
[M]+ 364.99195 184.0
[M]- 364.99305 184.0
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

No patent data available for this compound.