CID 535520

1-tosylazetidin-3-one

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)C2

InChI

InChI=1S/C10H11NO3S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(12)7-11/h2-5H,6-7H2,1H3

InChIKey

YRVBXEVVGIQJOZ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylazetidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 225.04596 Da
Monoisotopic Mass: 1.1
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]+	226.053236	140.7
[M+Na]+	248.035178	148.1
[M-H]-	224.038684	146.2
[M+NH4]+	243.079783	151.5
[M+K]+	264.009118	148.3
[M+H-H2O]+	208.043220	128.5
[M+HCOO]-	270.044161	156.2
[M+CH3COO]-	284.059811	188.4
[M+Na-2H]-	246.020626	144.2
[M]+	225.04541142	151.5
[M]-	225.04650858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe