CID 520945

39234-86-1

Structural Information

Molecular Formula

C₈H₃ClF₆O₂S

SMILES

C1=C(C=C(C=C1C(F)(F)F)S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H

InChIKey

BTRCVKADYDVSLI-UHFFFAOYSA-N

Compound name

3,5-bis(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 722
Patents: 311.94464 Da
Monoisotopic Mass: 4.3
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]+	312.95192	150.0
[M+Na]+	334.93386	161.9
[M-H]-	310.93736	147.1
[M+NH4]+	329.97846	166.2
[M+K]+	350.90780	156.2
[M+H-H2O]+	294.94190	141.0
[M+HCOO]-	356.94284	155.0
[M+CH3COO]-	370.95849	197.4
[M+Na-2H]-	332.91931	153.1
[M]+	311.94409	146.8
[M]-	311.94519	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe