CID 3076419

130997-76-1

Structural Information

Molecular Formula
C15H12F3N3O2S2
SMILES
C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCS(=O)C3=CC=NC=C3
InChI
InChI=1S/C15H12F3N3O2S2/c16-15(17,18)23-10-1-2-12-13(9-10)24-14(19)21(12)7-8-25(22)11-3-5-20-6-4-11/h1-6,9,19H,7-8H2
InChIKey
XQLKETQDWUAOGK-UHFFFAOYSA-N
Compound name
3-(2-pyridin-4-ylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

387.03232 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.03960 178.5
[M+Na]+ 410.02154 187.5
[M+NH4]+ 405.06614 183.2
[M+K]+ 425.99548 180.5
[M-H]- 386.02504 176.8
[M+Na-2H]- 408.00699 182.7
[M]+ 387.03177 179.8
[M]- 387.03287 179.8
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

patents stripe