CID 6480726

Chembl371623

Structural Information

Molecular Formula
C16H10FNO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)F
InChI
InChI=1S/C16H10FNO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3
InChIKey
BREIIANULOPSAA-UHFFFAOYSA-N
Compound name
methyl 5-(4-fluoroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.03146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03874 171.1
[M+Na]+ 354.02068 180.9
[M-H]- 330.02418 178.4
[M+NH4]+ 349.06528 188.3
[M+K]+ 369.99462 176.3
[M+H-H2O]+ 314.02872 163.8
[M+HCOO]- 376.02966 189.1
[M+CH3COO]- 390.04531 209.3
[M+Na-2H]- 352.00613 171.1
[M]+ 331.03091 174.8
[M]- 331.03201 174.8
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.