CID 162361016

Schembl25276175

Structural Information

Molecular Formula

C₅H₄ClN₃O₂S

SMILES

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

InChI

InChI=1S/C5H4ClN3O2S/c1-9-4(2-7)5(3-8-9)12(6,10)11/h3H,1H3

InChIKey

HKXLHCRAHNZKSM-UHFFFAOYSA-N

Compound name

5-cyano-1-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.97127 Da
Monoisotopic Mass: 0.3
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]+	205.97855	144.0
[M+Na]+	227.96049	157.5
[M-H]-	203.96399	146.2
[M+NH4]+	223.00509	161.9
[M+K]+	243.93443	154.7
[M+H-H2O]+	187.96853	131.9
[M+HCOO]-	249.96947	154.2
[M+CH3COO]-	263.98512	191.1
[M+Na-2H]-	225.94594	146.5
[M]+	204.97072	143.8
[M]-	204.97182	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe