CID 137945106

2344678-05-1

Structural Information

Molecular Formula

C₅H₇FN₂O₂S

SMILES

C1C(CN1)(CS(=O)(=O)F)C#N

InChI

InChI=1S/C5H7FN2O2S/c6-11(9,10)4-5(1-7)2-8-3-5/h8H,2-4H2

InChIKey

KJOJVXCGACDWHP-UHFFFAOYSA-N

Compound name

(3-cyanoazetidin-3-yl)methanesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.02122 Da
Monoisotopic Mass: -1.0
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]+	179.02850	132.0
[M+Na]+	201.01044	139.6
[M-H]-	177.01394	132.3
[M+NH4]+	196.05504	144.3
[M+K]+	216.98438	142.0
[M+H-H2O]+	161.01848	115.6
[M+HCOO]-	223.01942	141.9
[M+CH3COO]-	237.03507	188.3
[M+Na-2H]-	198.99589	136.5
[M]+	178.02067	133.8
[M]-	178.02177	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.