CID 3076403

130997-63-6

Structural Information

Molecular Formula
C11H11F3N2OS
SMILES
CCCN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N
InChI
InChI=1S/C11H11F3N2OS/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15/h3-4,6,15H,2,5H2,1H3
InChIKey
GJQIWTDIPOZSCM-UHFFFAOYSA-N
Compound name
3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

276.0544 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06168 154.2
[M+Na]+ 299.04362 166.2
[M-H]- 275.04712 154.8
[M+NH4]+ 294.08822 173.1
[M+K]+ 315.01756 161.0
[M+H-H2O]+ 259.05166 145.9
[M+HCOO]- 321.05260 170.4
[M+CH3COO]- 335.06825 198.2
[M+Na-2H]- 297.02907 157.5
[M]+ 276.05385 156.1
[M]- 276.05495 156.1
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

patents stripe