CID 6480759

Chembl191516

Structural Information

Molecular Formula
C16H9ClF3NO3S
SMILES
C1=CC(=CC=C1C(F)(F)F)NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl
InChI
InChI=1S/C16H9ClF3NO3S/c17-11-12(21-8-3-1-7(2-4-8)16(18,19)20)13(23)10-5-9(6-22)25-15(10)14(11)24/h1-5,21-22H,6H2
InChIKey
KIJLLXDLEKQEFT-UHFFFAOYSA-N
Compound name
6-chloro-2-(hydroxymethyl)-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.9944 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.00168 180.9
[M+Na]+ 409.98362 192.5
[M-H]- 385.98712 184.5
[M+NH4]+ 405.02822 196.5
[M+K]+ 425.95756 184.7
[M+H-H2O]+ 369.99166 173.7
[M+HCOO]- 431.99260 189.9
[M+CH3COO]- 446.00825 215.2
[M+Na-2H]- 407.96907 180.4
[M]+ 386.99385 182.8
[M]- 386.99495 182.8
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.