CID 19576914

1006453-74-2

Structural Information

Molecular Formula

C₈H₁₃ClN₂O₂S

SMILES

CC1=NN(C=C1S(=O)(=O)Cl)CC(C)C

InChI

InChI=1S/C8H13ClN2O2S/c1-6(2)4-11-5-8(7(3)10-11)14(9,12)13/h5-6H,4H2,1-3H3

InChIKey

XSNOCSNKESSTGM-UHFFFAOYSA-N

Compound name

3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.03862 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]+	237.04590	148.7
[M+Na]+	259.02784	159.6
[M-H]-	235.03134	150.8
[M+NH4]+	254.07244	167.6
[M+K]+	275.00178	156.1
[M+H-H2O]+	219.03588	143.5
[M+HCOO]-	281.03682	160.0
[M+CH3COO]-	295.05247	187.2
[M+Na-2H]-	257.01329	149.3
[M]+	236.03807	154.9
[M]-	236.03917	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe