CID 379609

Nsc664311

Structural Information

Molecular Formula
C13H9F6NS
SMILES
CC1=CC2=C(C=C1C)SC(=N2)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H9F6NS/c1-6-3-8-9(4-7(6)2)21-11(20-8)5-10(12(14,15)16)13(17,18)19/h3-5H,1-2H3
InChIKey
JOUFTDDYFMLDEQ-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03598 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04326 164.1
[M+Na]+ 348.02520 176.4
[M-H]- 324.02870 160.9
[M+NH4]+ 343.06980 181.2
[M+K]+ 363.99914 170.3
[M+H-H2O]+ 308.03324 153.9
[M+HCOO]- 370.03418 172.7
[M+CH3COO]- 384.04983 205.7
[M+Na-2H]- 346.01065 163.8
[M]+ 325.03543 161.1
[M]- 325.03653 161.1
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

No patent data available for this compound.