CID 2756747

3,5-bis(trifluoromethyl)phenylsulfonylethanol

Structural Information

Molecular Formula
C10H8F6O3S
SMILES
C1=C(C=C(C=C1C(F)(F)F)S(=O)(=O)CCO)C(F)(F)F
InChI
InChI=1S/C10H8F6O3S/c11-9(12,13)6-3-7(10(14,15)16)5-8(4-6)20(18,19)2-1-17/h3-5,17H,1-2H2
InChIKey
QGINSQDXMKHIOR-UHFFFAOYSA-N
Compound name
2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.00983 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.01711 159.3
[M+Na]+ 344.99905 169.0
[M-H]- 321.00255 154.4
[M+NH4]+ 340.04365 173.3
[M+K]+ 360.97299 164.2
[M+H-H2O]+ 305.00709 149.2
[M+HCOO]- 367.00803 166.7
[M+CH3COO]- 381.02368 199.1
[M+Na-2H]- 342.98450 161.4
[M]+ 322.00928 154.2
[M]- 322.01038 154.2
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.