CID 6480742

Chembl191889

Structural Information

Molecular Formula
C16H10F3NO3S
SMILES
C1=CC(=CC=C1C(F)(F)F)NC2=CC(=O)C3=C(C2=O)C=C(S3)CO
InChI
InChI=1S/C16H10F3NO3S/c17-16(18,19)8-1-3-9(4-2-8)20-12-6-13(22)15-11(14(12)23)5-10(7-21)24-15/h1-6,20-21H,7H2
InChIKey
JVQIUSMKYASJSM-UHFFFAOYSA-N
Compound name
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

353.03336 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04064 174.5
[M+Na]+ 376.02258 184.7
[M-H]- 352.02608 177.8
[M+NH4]+ 371.06718 190.3
[M+K]+ 391.99652 178.3
[M+H-H2O]+ 336.03062 166.2
[M+HCOO]- 398.03156 188.0
[M+CH3COO]- 412.04721 210.4
[M+Na-2H]- 374.00803 175.0
[M]+ 353.03281 173.7
[M]- 353.03391 173.7
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.