CID 18072683

683813-55-0

Structural Information

Molecular Formula

C₈H₆ClF₃O₃S

SMILES

C1=CC(=CC=C1CS(=O)(=O)Cl)OC(F)(F)F

InChI

InChI=1S/C8H6ClF3O3S/c9-16(13,14)5-6-1-3-7(4-2-6)15-8(10,11)12/h1-4H,5H2

InChIKey

PMHRLICMFSITAR-UHFFFAOYSA-N

Compound name

[4-(trifluoromethoxy)phenyl]methanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 273.96783 Da
Monoisotopic Mass: 3.1
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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe