CID 511642

6-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C14H7F3N2O2S
SMILES
C1=CC(=CC=C1C(F)(F)F)NC2=CC(=O)C3=C(C2=O)SC=N3
InChI
InChI=1S/C14H7F3N2O2S/c15-14(16,17)7-1-3-8(4-2-7)19-9-5-10(20)11-13(12(9)21)22-6-18-11/h1-6,19H
InChIKey
PYZAAIIPFTYFJL-UHFFFAOYSA-N
Compound name
6-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.01804 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.02532 167.1
[M+Na]+ 347.00726 178.1
[M-H]- 323.01076 170.5
[M+NH4]+ 342.05186 183.4
[M+K]+ 362.98120 172.0
[M+H-H2O]+ 307.01530 157.9
[M+HCOO]- 369.01624 181.4
[M+CH3COO]- 383.03189 206.0
[M+Na-2H]- 344.99271 169.1
[M]+ 324.01749 166.1
[M]- 324.01859 166.1
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.