CID 56776986

1041026-55-4

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₃S

SMILES

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

InChI

InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3

InChIKey

KQQMWQUXNMGDNO-UHFFFAOYSA-N

Compound name

[3-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 333.00342 Da
Monoisotopic Mass: 1.4
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]+	334.01070	152.2
[M+Na]+	355.99264	150.4
[M+NH4]+	351.03724	153.5
[M+K]+	371.96658	150.7
[M-H]-	331.99614	149.5
[M+Na-2H]-	353.97809	154.3
[M]+	333.00287	149.5
[M]-	333.00397	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe