CID 53628607

883146-03-0

Structural Information

Molecular Formula

C₈H₆ClF₃O₂S

SMILES

C1=CC(=CC=C1CC(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClF3O2S/c9-15(13,14)7-3-1-6(2-4-7)5-8(10,11)12/h1-4H,5H2

InChIKey

PAGQPXLVRACSQQ-UHFFFAOYSA-N

Compound name

4-(2,2,2-trifluoroethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 257.9729 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.98018	143.8
[M+Na]+	280.96212	154.6
[M-H]-	256.96562	144.4
[M+NH4]+	276.00672	162.3
[M+K]+	296.93606	149.5
[M+H-H2O]+	240.97016	137.1
[M+HCOO]-	302.97110	153.5
[M+CH3COO]-	316.98675	187.8
[M+Na-2H]-	278.94757	148.1
[M]+	257.97235	144.7
[M]-	257.97345	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe