CID 10979718

Diethyl 3-bromobenzylphosphonate

Structural Information

Molecular Formula

C₁₁H₁₆BrO₃P

SMILES

CCOP(=O)(CC1=CC(=CC=C1)Br)OCC

InChI

InChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-6-5-7-11(12)8-10/h5-8H,3-4,9H2,1-2H3

InChIKey

KVNNRCDDRDXWIW-UHFFFAOYSA-N

Compound name

1-bromo-3-(diethoxyphosphorylmethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 306.00204 Da
Monoisotopic Mass: 2.4
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]+	307.00932	170.7
[M+Na]+	328.99126	181.3
[M-H]-	304.99476	175.6
[M+NH4]+	324.03586	190.0
[M+K]+	344.96520	170.7
[M+H-H2O]+	288.99930	168.1
[M+HCOO]-	351.00024	195.7
[M+CH3COO]-	365.01589	200.4
[M+Na-2H]-	326.97671	174.2
[M]+	306.00149	194.2
[M]-	306.00259	194.2

Literature stripe

literature stripe

Patent stripe

patents stripe