CID 98464559

1-cyclobutyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₉ClN₂O₂S

SMILES

C1CC(C1)N2C=C(C=N2)S(=O)(=O)Cl

InChI

InChI=1S/C7H9ClN2O2S/c8-13(11,12)7-4-9-10(5-7)6-2-1-3-6/h4-6H,1-3H2

InChIKey

MLDUUKSSKFCFRB-UHFFFAOYSA-N

Compound name

1-cyclobutylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 220.00732 Da
Monoisotopic Mass: 1.1
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]+	221.014596	135.2
[M+Na]+	242.996538	143.6
[M-H]-	219.000044	139.5
[M+NH4]+	238.041143	147.6
[M+K]+	258.970478	143.1
[M+H-H2O]+	203.004580	124.0
[M+HCOO]-	265.005521	146.4
[M+CH3COO]-	279.021171	183.8
[M+Na-2H]-	240.981986	137.9
[M]+	220.00677142	146.8
[M]-	220.00786858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe