CID 98916

67674-48-0

Structural Information

Molecular Formula
C10H8F6O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3
InChIKey
QGSVBFAODCJVIZ-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

322.00983 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.01711 158.8
[M+Na]+ 344.99905 167.9
[M-H]- 321.00255 155.1
[M+NH4]+ 340.04365 173.2
[M+K]+ 360.97299 164.5
[M+H-H2O]+ 305.00709 148.3
[M+HCOO]- 367.00803 166.7
[M+CH3COO]- 381.02368 201.2
[M+Na-2H]- 342.98450 161.0
[M]+ 322.00928 154.7
[M]- 322.01038 154.7
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

patents stripe