CID 18070736

4-(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H6ClF3O3S
SMILES
C1=CC(=CC=C1OCC(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClF3O3S/c9-16(13,14)7-3-1-6(2-4-7)15-5-8(10,11)12/h1-4H,5H2
InChIKey
CIUDMBYRPHOVNB-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

273.96783 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97511 147.0
[M+Na]+ 296.95705 157.6
[M-H]- 272.96055 147.6
[M+NH4]+ 292.00165 164.8
[M+K]+ 312.93099 153.1
[M+H-H2O]+ 256.96509 140.2
[M+HCOO]- 318.96603 157.0
[M+CH3COO]- 332.98168 189.8
[M+Na-2H]- 294.94250 151.5
[M]+ 273.96728 149.4
[M]- 273.96838 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

patents stripe