CID 118804031

1804584-57-3

Structural Information

Molecular Formula

C₆H₃ClF₃NO₃S

SMILES

C1=CC(=NC=C1S(=O)(=O)Cl)OC(F)(F)F

InChI

InChI=1S/C6H3ClF3NO3S/c7-15(12,13)4-1-2-5(11-3-4)14-6(8,9)10/h1-3H

InChIKey

MCKLIQIOCWUPOO-UHFFFAOYSA-N

Compound name

6-(trifluoromethoxy)pyridine-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 260.94742 Da
Monoisotopic Mass: 2.4
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]+	261.95470	142.2
[M+Na]+	283.93664	153.5
[M-H]-	259.94014	141.6
[M+NH4]+	278.98124	159.0
[M+K]+	299.91058	149.4
[M+H-H2O]+	243.94468	134.8
[M+HCOO]-	305.94562	151.4
[M+CH3COO]-	319.96127	186.5
[M+Na-2H]-	281.92209	147.6
[M]+	260.94687	144.1
[M]-	260.94797	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe