CID 63974719

1-propyl-1h-pyrazole-5-sulfonyl chloride

Structural Information

Molecular Formula

C₆H₉ClN₂O₂S

SMILES

CCCN1C(=CC=N1)S(=O)(=O)Cl

InChI

InChI=1S/C6H9ClN2O2S/c1-2-5-9-6(3-4-8-9)12(7,10)11/h3-4H,2,5H2,1H3

InChIKey

WNFNBNMOQMUQGU-UHFFFAOYSA-N

Compound name

2-propylpyrazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.00732 Da
Monoisotopic Mass: 1.4
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]+	209.014596	140.9
[M+Na]+	230.996538	152.2
[M-H]-	207.000044	142.9
[M+NH4]+	226.041143	160.7
[M+K]+	246.970478	148.7
[M+H-H2O]+	191.004580	135.6
[M+HCOO]-	253.005521	153.9
[M+CH3COO]-	267.021171	179.3
[M+Na-2H]-	228.981986	144.0
[M]+	208.00677142	146.5
[M]-	208.00786858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.