CID 481743

Chembl290721

Structural Information

Molecular Formula
C14H7F3N2O3S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)SC=N3)OC(F)(F)F
InChI
InChI=1S/C14H7F3N2O3S/c15-14(16,17)22-8-3-1-7(2-4-8)19-9-5-10(20)11-13(12(9)21)23-6-18-11/h1-6,19H
InChIKey
VNZSMRZPNIJHDX-UHFFFAOYSA-N
Compound name
6-[4-(trifluoromethoxy)anilino]-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.01294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02022 170.1
[M+Na]+ 363.00216 180.9
[M-H]- 339.00566 173.5
[M+NH4]+ 358.04676 185.6
[M+K]+ 378.97610 175.4
[M+H-H2O]+ 323.01020 160.8
[M+HCOO]- 385.01114 184.7
[M+CH3COO]- 399.02679 208.2
[M+Na-2H]- 360.98761 172.4
[M]+ 340.01239 170.5
[M]- 340.01349 170.5
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.