CID 55279432

517919-17-4

Structural Information

Molecular Formula

C₈H₆ClN₃O₂S

SMILES

C1=CC(=CC=C1N2N=CC=N2)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClN3O2S/c9-15(13,14)8-3-1-7(2-4-8)12-10-5-6-11-12/h1-6H

InChIKey

NJJPEXICSUBIBZ-UHFFFAOYSA-N

Compound name

4-(triazol-2-yl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.98692 Da
Monoisotopic Mass: 1.9
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]+	243.994196	148.4
[M+Na]+	265.976138	160.5
[M-H]-	241.979644	152.4
[M+NH4]+	261.020743	165.1
[M+K]+	281.950078	155.8
[M+H-H2O]+	225.984180	141.3
[M+HCOO]-	287.985121	161.1
[M+CH3COO]-	302.000771	183.7
[M+Na-2H]-	263.961586	152.8
[M]+	242.98637142	152.9
[M]-	242.98746858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe