CID 6480750

Chembl192349

Structural Information

Molecular Formula
C17H9ClF3NO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C17H9ClF3NO4S/c1-26-16(25)10-6-9-13(23)12(11(18)14(24)15(9)27-10)22-8-4-2-7(3-5-8)17(19,20)21/h2-6,22H,1H3
InChIKey
ISNUPNOIAAACBH-UHFFFAOYSA-N
Compound name
methyl 6-chloro-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

414.9893 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.99658 187.6
[M+Na]+ 437.97852 198.9
[M-H]- 413.98202 192.6
[M+NH4]+ 433.02312 202.6
[M+K]+ 453.95246 192.5
[M+H-H2O]+ 397.98656 180.1
[M+HCOO]- 459.98750 197.1
[M+CH3COO]- 474.00315 222.1
[M+Na-2H]- 435.96397 186.3
[M]+ 414.98875 191.8
[M]- 414.98985 191.8
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.