CID 3076386

2-imino-3-(2-(4-pyridylthio)ethyl)-6-trifluoromethoxybenzothiazoline dioxalate

Structural Information

Molecular Formula
C15H12F3N3OS2
SMILES
C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCSC3=CC=NC=C3
InChI
InChI=1S/C15H12F3N3OS2/c16-15(17,18)22-10-1-2-12-13(9-10)24-14(19)21(12)7-8-23-11-3-5-20-6-4-11/h1-6,9,19H,7-8H2
InChIKey
WNLKOSVHHUMKME-UHFFFAOYSA-N
Compound name
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

371.03738 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04466 175.8
[M+Na]+ 394.02660 187.8
[M-H]- 370.03010 177.6
[M+NH4]+ 389.07120 189.4
[M+K]+ 410.00054 179.6
[M+H-H2O]+ 354.03464 166.2
[M+HCOO]- 416.03558 185.8
[M+CH3COO]- 430.05123 185.9
[M+Na-2H]- 392.01205 178.1
[M]+ 371.03683 178.4
[M]- 371.03793 178.4
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