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

24
Patents

322.00983 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.017106 158.8
[M+Na]+ 344.999048 167.9
[M-H]- 321.002554 155.1
[M+NH4]+ 340.043653 173.2
[M+K]+ 360.972988 164.5
[M+H-H2O]+ 305.007090 148.3
[M+HCOO]- 367.008031 166.7
[M+CH3COO]- 381.023681 201.2
[M+Na-2H]- 342.984496 161.0
[M]+ 322.00928142 154.7
[M]- 322.01037858 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