CID 561274

1-(4-methylbenzenesulfonyl)aziridine

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC2

InChI

InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11,12)10-6-7-10/h2-5H,6-7H2,1H3

InChIKey

VBNWSEVVMYMVLC-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylaziridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 483
Patents: 197.05106 Da
Monoisotopic Mass: 1.2
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	140.6
[M+Na]+	220.040278	151.4
[M-H]-	196.043784	147.3
[M+NH4]+	215.084883	154.5
[M+K]+	236.014218	147.7
[M+H-H2O]+	180.048320	133.8
[M+HCOO]-	242.049261	158.5
[M+CH3COO]-	256.064911	183.5
[M+Na-2H]-	218.025726	145.6
[M]+	197.05051142	145.3
[M]-	197.05160858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe