CID 3076409

130997-66-9

Structural Information

Molecular Formula
C12H11F3N2OS
SMILES
C1CC1CN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C12H11F3N2OS/c13-12(14,15)18-8-3-4-9-10(5-8)19-11(16)17(9)6-7-1-2-7/h3-5,7,16H,1-2,6H2
InChIKey
WYYFVHWFERZVFP-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

288.0544 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06168 150.5
[M+Na]+ 311.04362 163.2
[M-H]- 287.04712 154.5
[M+NH4]+ 306.08822 163.7
[M+K]+ 327.01756 156.5
[M+H-H2O]+ 271.05166 141.7
[M+HCOO]- 333.05260 166.9
[M+CH3COO]- 347.06825 202.2
[M+Na-2H]- 309.02907 154.0
[M]+ 288.05385 153.8
[M]- 288.05495 153.8
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