CID 89954169

1496511-56-8

Structural Information

Molecular Formula

C₅H₈ClN₃O₂S

SMILES

CC(C)N1C(=CN=N1)S(=O)(=O)Cl

InChI

InChI=1S/C5H8ClN3O2S/c1-4(2)9-5(3-7-8-9)12(6,10)11/h3-4H,1-2H3

InChIKey

FILUCMHOSWEVIB-UHFFFAOYSA-N

Compound name

3-propan-2-yltriazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 209.00258 Da
Monoisotopic Mass: 0.7
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]+	210.009856	139.8
[M+Na]+	231.991798	151.2
[M-H]-	207.995304	140.7
[M+NH4]+	227.036403	158.2
[M+K]+	247.965738	148.4
[M+H-H2O]+	191.999840	134.0
[M+HCOO]-	254.000781	150.9
[M+CH3COO]-	268.016431	180.0
[M+Na-2H]-	229.977246	142.3
[M]+	209.00203142	144.9
[M]-	209.00312858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe