CID 98463981

3-(2,2,2-trifluoro-ethoxy)-benzenesulfonyl chloride

Structural Information

Molecular Formula
C8H6ClF3O3S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)OCC(F)(F)F
InChI
InChI=1S/C8H6ClF3O3S/c9-16(13,14)7-3-1-2-6(4-7)15-5-8(10,11)12/h1-4H,5H2
InChIKey
FTYPCJRSPCKLRO-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.96783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.975106 147.0
[M+Na]+ 296.957048 157.6
[M-H]- 272.960554 147.6
[M+NH4]+ 292.001653 164.8
[M+K]+ 312.930988 153.1
[M+H-H2O]+ 256.965090 140.2
[M+HCOO]- 318.966031 157.0
[M+CH3COO]- 332.981681 189.8
[M+Na-2H]- 294.942496 151.5
[M]+ 273.96728142 149.4
[M]- 273.96837858 149.4
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.