CID 533734

Diethyl (bromomethyl)phosphonate

Structural Information

Molecular Formula

C₅H₁₂BrO₃P

SMILES

CCOP(=O)(CBr)OCC

InChI

InChI=1S/C5H12BrO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3

InChIKey

DOXOAUCOLUGCQX-UHFFFAOYSA-N

Compound name

1-[bromomethyl(ethoxy)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 183
Patents: 229.97073 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]+	230.97801	151.2
[M+Na]+	252.95995	162.5
[M-H]-	228.96345	153.3
[M+NH4]+	248.00455	173.5
[M+K]+	268.93389	153.2
[M+H-H2O]+	212.96799	149.8
[M+HCOO]-	274.96893	176.6
[M+CH3COO]-	288.98458	186.9
[M+Na-2H]-	250.94540	156.2
[M]+	229.97018	174.8
[M]-	229.97128	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe