CID 45594311

6-(trifluoromethyl)pyridine-3-sulfonyl chloride

Structural Information

Molecular Formula

C₆H₃ClF₃NO₂S

SMILES

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

InChI

InChI=1S/C6H3ClF3NO2S/c7-14(12,13)4-1-2-5(11-3-4)6(8,9)10/h1-3H

InChIKey

NSGLNIQAWVNZFB-UHFFFAOYSA-N

Compound name

6-(trifluoromethyl)pyridine-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 244.95251 Da
Monoisotopic Mass: 1.8
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]+	245.95979	139.1
[M+Na]+	267.94173	150.7
[M-H]-	243.94523	138.6
[M+NH4]+	262.98633	156.7
[M+K]+	283.91567	146.0
[M+H-H2O]+	227.94977	131.8
[M+HCOO]-	289.95071	148.1
[M+CH3COO]-	303.96636	184.4
[M+Na-2H]-	265.92718	144.3
[M]+	244.95196	139.6
[M]-	244.95306	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe