CID 75412063

(1-cyanocyclopropyl)methanesulfonyl chloride

Structural Information

Molecular Formula

C₅H₆ClNO₂S

SMILES

C1CC1(CS(=O)(=O)Cl)C#N

InChI

InChI=1S/C5H6ClNO2S/c6-10(8,9)4-5(3-7)1-2-5/h1-2,4H2

InChIKey

YCQUANRKFHCAHH-UHFFFAOYSA-N

Compound name

(1-cyanocyclopropyl)methanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 178.98077 Da
Monoisotopic Mass: 0.4
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]+	179.98805	132.9
[M+Na]+	201.96999	149.9
[M-H]-	177.97349	140.4
[M+NH4]+	197.01459	151.4
[M+K]+	217.94393	144.0
[M+H-H2O]+	161.97803	126.2
[M+HCOO]-	223.97897	145.9
[M+CH3COO]-	237.99462	189.7
[M+Na-2H]-	199.95544	140.5
[M]+	178.98022	136.3
[M]-	178.98132	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe