CID 6480733

Chembl195545

Structural Information

Molecular Formula
C17H10F3NO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H10F3NO4S/c1-25-16(24)13-6-10-14(23)11(7-12(22)15(10)26-13)21-9-4-2-8(3-5-9)17(18,19)20/h2-7,21H,1H3
InChIKey
VRFIFRVNFLIWQQ-UHFFFAOYSA-N
Compound name
methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.02826 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.03554 181.9
[M+Na]+ 404.01748 191.6
[M-H]- 380.02098 186.4
[M+NH4]+ 399.06208 196.9
[M+K]+ 419.99142 186.5
[M+H-H2O]+ 364.02552 173.1
[M+HCOO]- 426.02646 195.8
[M+CH3COO]- 440.04211 217.3
[M+Na-2H]- 402.00293 181.4
[M]+ 381.02771 183.2
[M]- 381.02881 183.2
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.