CID 73994689

2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C13H12F3NO3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C2=NC(=CS2)C)C(F)(F)F
InChI
InChI=1S/C13H12F3NO3S2/c1-8-3-5-10(6-4-8)22(18,19)20-11(13(14,15)16)12-17-9(2)7-21-12/h3-7,11H,1-2H3
InChIKey
MIGGLCJJODBDTL-UHFFFAOYSA-N
Compound name
[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.02106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.02834 180.2
[M+Na]+ 374.01028 187.2
[M+NH4]+ 369.05488 184.4
[M+K]+ 389.98422 181.6
[M-H]- 350.01378 176.8
[M+Na-2H]- 371.99573 182.4
[M]+ 351.02051 180.8
[M]- 351.02161 180.8
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.