CID 2783006

5-chloromethyl-4-methyl-2-(4-trifluoromethyl-phenyl)-thiazole

Structural Information

Molecular Formula
C12H9ClF3NS
SMILES
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CCl
InChI
InChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
InChIKey
JQVJAQPUFIIRJP-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

291.00964 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.01692 156.8
[M+Na]+ 313.99886 168.8
[M-H]- 290.00236 159.5
[M+NH4]+ 309.04346 175.1
[M+K]+ 329.97280 162.2
[M+H-H2O]+ 274.00690 148.5
[M+HCOO]- 336.00784 167.0
[M+CH3COO]- 350.02349 197.3
[M+Na-2H]- 311.98431 156.6
[M]+ 291.00909 158.3
[M]- 291.01019 158.3
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

patents stripe