CID 131606659

2091430-99-6

Structural Information

Molecular Formula

C₆H₆ClF₃N₂O₂S

SMILES

C1=CN(N=C1CS(=O)(=O)Cl)CC(F)(F)F

InChI

InChI=1S/C6H6ClF3N2O2S/c7-15(13,14)3-5-1-2-12(11-5)4-6(8,9)10/h1-2H,3-4H2

InChIKey

UPKTWUKEAPGRGX-UHFFFAOYSA-N

Compound name

[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.97906 Da
Monoisotopic Mass: 1.3
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]+	262.986336	146.6
[M+Na]+	284.968278	158.2
[M-H]-	260.971784	144.8
[M+NH4]+	280.012883	164.1
[M+K]+	300.942218	153.9
[M+H-H2O]+	244.976320	138.9
[M+HCOO]-	306.977261	155.0
[M+CH3COO]-	320.992911	187.2
[M+Na-2H]-	282.953726	149.3
[M]+	261.97851142	148.3
[M]-	261.97960858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.