CID 56776985

1041026-61-2

Structural Information

Molecular Formula

C₁₂H₁₅Br₂NO₂S

SMILES

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

InChI

InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3

InChIKey

IOQDNRYTTAIWTH-UHFFFAOYSA-N

Compound name

3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 394.91904 Da
Monoisotopic Mass: 2.8
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]+	395.92632	149.5
[M+Na]+	417.90826	142.0
[M+NH4]+	412.95286	149.7
[M+K]+	433.88220	148.2
[M-H]-	393.91176	148.6
[M+Na-2H]-	415.89371	151.0
[M]+	394.91849	146.8
[M]-	394.91959	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe