CID 481749

Chembl448415

Structural Information

Molecular Formula
C15H9F3N2O2S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C15H9F3N2O2S/c1-7-19-12-13(22)10(6-11(21)14(12)23-7)20-9-4-2-8(3-5-9)15(16,17)18/h2-6,20H,1H3
InChIKey
ALXOAVPKCQEGSS-UHFFFAOYSA-N
Compound name
2-methyl-5-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.0337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04098 171.9
[M+Na]+ 361.02292 183.3
[M-H]- 337.02642 175.4
[M+NH4]+ 356.06752 187.8
[M+K]+ 376.99686 177.0
[M+H-H2O]+ 321.03096 162.7
[M+HCOO]- 383.03190 185.8
[M+CH3COO]- 397.04755 210.2
[M+Na-2H]- 359.00837 172.7
[M]+ 338.03315 171.6
[M]- 338.03425 171.6
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.