CID 14304450

4h-1,2,4-triazole-3-sulfonyl chloride

Structural Information

Molecular Formula

C₂H₂ClN₃O₂S

SMILES

C1=NNC(=N1)S(=O)(=O)Cl

InChI

InChI=1S/C2H2ClN3O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H,4,5,6)

InChIKey

KRGDHNPMWOBKPN-UHFFFAOYSA-N

Compound name

1H-1,2,4-triazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 166.95563 Da
Monoisotopic Mass: 0.3
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]+	167.96291	127.9
[M+Na]+	189.94485	139.6
[M-H]-	165.94835	127.3
[M+NH4]+	184.98945	146.9
[M+K]+	205.91879	136.1
[M+H-H2O]+	149.95289	122.4
[M+HCOO]-	211.95383	139.4
[M+CH3COO]-	225.96948	166.5
[M+Na-2H]-	187.93030	132.9
[M]+	166.95508	130.1
[M]-	166.95618	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe