CID 57786

100333-44-6

Structural Information

Molecular Formula
C11H5F6NS
SMILES
C1=CC=C2C(=C1)N=C(S2)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H5F6NS/c12-10(13,14)8(11(15,16)17)5-9-18-6-3-1-2-4-7(6)19-9/h1-5H
InChIKey
PDKKHDDGXFZCFZ-UHFFFAOYSA-N
Compound name
2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0047 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.01198 155.3
[M+Na]+ 319.99392 166.9
[M-H]- 295.99742 151.8
[M+NH4]+ 315.03852 173.0
[M+K]+ 335.96786 161.2
[M+H-H2O]+ 280.00196 144.9
[M+HCOO]- 342.00290 164.7
[M+CH3COO]- 356.01855 197.5
[M+Na-2H]- 317.97937 157.3
[M]+ 297.00415 150.9
[M]- 297.00525 150.9
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

No patent data available for this compound.