CID 55279680

1-cyano-1-methylethane-1-sulfonyl chloride

Structural Information

Molecular Formula

C₄H₆ClNO₂S

SMILES

CC(C)(C#N)S(=O)(=O)Cl

InChI

InChI=1S/C4H6ClNO2S/c1-4(2,3-6)9(5,7)8/h1-2H3

InChIKey

WYYCQTCXKZJACX-UHFFFAOYSA-N

Compound name

2-cyanopropane-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.98077 Da
Monoisotopic Mass: 0.8
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]+	167.98805	137.9
[M+Na]+	189.96999	149.4
[M-H]-	165.97349	140.5
[M+NH4]+	185.01459	158.1
[M+K]+	205.94393	147.7
[M+H-H2O]+	149.97803	128.8
[M+HCOO]-	211.97897	147.8
[M+CH3COO]-	225.99462	186.1
[M+Na-2H]-	187.95544	142.8
[M]+	166.98022	137.3
[M]-	166.98132	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe