CID 2760492

680618-21-7

Structural Information

Molecular Formula

C₁₂H₈ClNO₃S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)C2=CC=NC=C2

InChI

InChI=1S/C12H8ClNO3S/c13-18(16,17)11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-8H

InChIKey

WHLZTVCJBMAWMC-UHFFFAOYSA-N

Compound name

3-(pyridine-4-carbonyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 280.99133 Da
Monoisotopic Mass: 2.0
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]+	281.998606	156.2
[M+Na]+	303.980548	166.2
[M-H]-	279.984054	162.4
[M+NH4]+	299.025153	171.9
[M+K]+	319.954488	160.9
[M+H-H2O]+	263.988590	149.7
[M+HCOO]-	325.989531	169.0
[M+CH3COO]-	340.005181	192.2
[M+Na-2H]-	301.965996	161.0
[M]+	280.99078142	160.8
[M]-	280.99187858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe