CID 3076407

3-(3-butenyl)-2-imino-6-trifluoromethoxybenzothiazoline hydrobromide

Structural Information

Molecular Formula
C12H11F3N2OS
SMILES
C=CCCN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N
InChI
InChI=1S/C12H11F3N2OS/c1-2-3-6-17-9-5-4-8(18-12(13,14)15)7-10(9)19-11(17)16/h2,4-5,7,16H,1,3,6H2
InChIKey
GTFUQRQXCHDDMJ-UHFFFAOYSA-N
Compound name
3-but-3-enyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

288.0544 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06168 158.1
[M+Na]+ 311.04362 169.8
[M-H]- 287.04712 158.5
[M+NH4]+ 306.08822 176.3
[M+K]+ 327.01756 163.8
[M+H-H2O]+ 271.05166 149.6
[M+HCOO]- 333.05260 174.1
[M+CH3COO]- 347.06825 200.3
[M+Na-2H]- 309.02907 160.8
[M]+ 288.05385 159.6
[M]- 288.05495 159.6
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