CID 3558610

1-(benzylsulfonyl)aziridine

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1CN1S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C9H11NO2S/c11-13(12,10-6-7-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2

InChIKey

LXRYXHPECAPIQA-UHFFFAOYSA-N

Compound name

1-benzylsulfonylaziridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 197.05106 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]+	198.058336	141.0
[M+Na]+	220.040278	151.1
[M-H]-	196.043784	147.4
[M+NH4]+	215.084883	154.6
[M+K]+	236.014218	147.5
[M+H-H2O]+	180.048320	134.0
[M+HCOO]-	242.049261	159.1
[M+CH3COO]-	256.064911	182.5
[M+Na-2H]-	218.025726	146.6
[M]+	197.05051142	145.3
[M]-	197.05160858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe