CID 3076391

3-(2-butynyl)-6-(trifluoromethoxy)-2(3h)-benzothiazolimine

Structural Information

Molecular Formula
C12H9F3N2OS
SMILES
CC#CCN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N
InChI
InChI=1S/C12H9F3N2OS/c1-2-3-6-17-9-5-4-8(18-12(13,14)15)7-10(9)19-11(17)16/h4-5,7,16H,6H2,1H3
InChIKey
RIDADRWSBIDQSH-UHFFFAOYSA-N
Compound name
3-but-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

286.03876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04604 162.3
[M+Na]+ 309.02798 175.8
[M-H]- 285.03148 161.3
[M+NH4]+ 304.07258 178.4
[M+K]+ 325.00192 169.2
[M+H-H2O]+ 269.03602 147.9
[M+HCOO]- 331.03696 172.9
[M+CH3COO]- 345.05261 205.1
[M+Na-2H]- 307.01343 163.5
[M]+ 286.03821 157.9
[M]- 286.03931 157.9
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