CID 3076396

2(3h)-benzothiazolimine, 3-(2-((4-fluorophenyl)thio)ethyl)-6-(trifluoromethoxy)-, monohydrochloride

Structural Information

Molecular Formula
C16H12F4N2OS2
SMILES
C1=CC(=CC=C1F)SCCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C16H12F4N2OS2/c17-10-1-4-12(5-2-10)24-8-7-22-13-6-3-11(23-16(18,19)20)9-14(13)25-15(22)21/h1-6,9,21H,7-8H2
InChIKey
CZVVWUUTOCAYBB-UHFFFAOYSA-N
Compound name
3-[2-(4-fluorophenyl)sulfanylethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0327 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03998 178.7
[M+Na]+ 411.02192 190.9
[M-H]- 387.02542 180.6
[M+NH4]+ 406.06652 193.0
[M+K]+ 426.99586 182.3
[M+H-H2O]+ 371.02996 168.7
[M+HCOO]- 433.03090 188.5
[M+CH3COO]- 447.04655 216.8
[M+Na-2H]- 409.00737 179.5
[M]+ 388.03215 180.7
[M]- 388.03325 180.7
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

No patent data available for this compound.