CID 3732866

([3,5-bis(trifluoromethyl)phenyl]methyl)sulfonyl chloride

Structural Information

Molecular Formula

C₉H₅ClF₆O₂S

SMILES

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

InChI

InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2

InChIKey

XLLFBEQKESGDJW-UHFFFAOYSA-N

Compound name

[3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 325.9603 Da
Monoisotopic Mass: 3.6
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]+	326.967576	154.6
[M+Na]+	348.949518	166.1
[M-H]-	324.953024	151.6
[M+NH4]+	343.994123	170.3
[M+K]+	364.923458	160.2
[M+H-H2O]+	308.957560	145.4
[M+HCOO]-	370.958501	159.3
[M+CH3COO]-	384.974151	200.3
[M+Na-2H]-	346.934966	157.3
[M]+	325.95975142	151.8
[M]-	325.96084858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe