CID 3076392

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

Structural Information

Molecular Formula
C12H9F3N2OS
SMILES
C#CCCN1C2=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/h1,4-5,7,16H,3,6H2
InChIKey
BMKPEALPFBWEGE-UHFFFAOYSA-N
Compound name
3-but-3-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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04604 162.0
[M+Na]+ 309.02798 175.3
[M-H]- 285.03148 160.9
[M+NH4]+ 304.07258 178.0
[M+K]+ 325.00192 168.7
[M+H-H2O]+ 269.03602 147.5
[M+HCOO]- 331.03696 172.5
[M+CH3COO]- 345.05261 205.7
[M+Na-2H]- 307.01343 163.2
[M]+ 286.03821 157.7
[M]- 286.03931 157.7
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

patents stripe