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 173.0
[M+Na]+ 374.01028 182.7
[M-H]- 350.01378 175.1
[M+NH4]+ 369.05488 187.4
[M+K]+ 389.98422 177.8
[M+H-H2O]+ 334.01832 164.3
[M+HCOO]- 396.01926 180.6
[M+CH3COO]- 410.03491 205.5
[M+Na-2H]- 371.99573 172.4
[M]+ 351.02051 175.1
[M]- 351.02161 175.1
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.