CID 481750

Chembl41872

Structural Information

Molecular Formula
C15H9F3N2O3S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C15H9F3N2O3S/c1-7-19-12-13(22)10(6-11(21)14(12)24-7)20-8-2-4-9(5-3-8)23-15(16,17)18/h2-6,20H,1H3
InChIKey
ICPRAKQKVAOLIV-UHFFFAOYSA-N
Compound name
2-methyl-5-[4-(trifluoromethoxy)anilino]-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.0286 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03588 175.0
[M+Na]+ 377.01782 186.0
[M-H]- 353.02132 178.5
[M+NH4]+ 372.06242 190.1
[M+K]+ 392.99176 180.4
[M+H-H2O]+ 337.02586 165.7
[M+HCOO]- 399.02680 189.1
[M+CH3COO]- 413.04245 212.4
[M+Na-2H]- 375.00327 176.1
[M]+ 354.02805 176.1
[M]- 354.02915 176.1
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.