CID 165519817

3,3,3-trifluoro-1-phenylpropane-1-sulfonyl fluoride

Structural Information

Molecular Formula
C9H8F4O2S
SMILES
C1=CC=C(C=C1)C(CC(F)(F)F)S(=O)(=O)F
InChI
InChI=1S/C9H8F4O2S/c10-9(11,12)6-8(16(13,14)15)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
RZDUFUKWKWBBAD-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-1-phenylpropane-1-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.01813 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02541 146.5
[M+Na]+ 279.00735 155.1
[M-H]- 255.01085 145.1
[M+NH4]+ 274.05195 163.6
[M+K]+ 294.98129 151.5
[M+H-H2O]+ 239.01539 137.6
[M+HCOO]- 301.01633 158.2
[M+CH3COO]- 315.03198 189.5
[M+Na-2H]- 276.99280 149.5
[M]+ 256.01758 143.6
[M]- 256.01868 143.6
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.