CID 84027164

5-chloro-1-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₄H₄Cl₂N₂O₂S

SMILES

CN1C(=C(C=N1)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C4H4Cl2N2O2S/c1-8-4(5)3(2-7-8)11(6,9)10/h2H,1H3

InChIKey

MLHDMSJCTJKFHA-UHFFFAOYSA-N

Compound name

5-chloro-1-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 213.93706 Da
Monoisotopic Mass: 1.2
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]+	214.94434	137.8
[M+Na]+	236.92628	150.7
[M-H]-	212.92978	139.8
[M+NH4]+	231.97088	157.8
[M+K]+	252.90022	146.5
[M+H-H2O]+	196.93432	133.5
[M+HCOO]-	258.93526	146.1
[M+CH3COO]-	272.95091	179.3
[M+Na-2H]-	234.91173	140.4
[M]+	213.93651	143.5
[M]-	213.93761	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe