CID 99240

Diethyl 4-chlorobenzylphosphonate

Structural Information

Molecular Formula

C₁₁H₁₆ClO₃P

SMILES

CCOP(=O)(CC1=CC=C(C=C1)Cl)OCC

InChI

InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

BVQPVBZRJSFOEZ-UHFFFAOYSA-N

Compound name

1-chloro-4-(diethoxyphosphorylmethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 361
Patents: 262.05255 Da
Monoisotopic Mass: 2.3
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]+	263.05983	157.1
[M+Na]+	285.04177	165.6
[M-H]-	261.04527	159.8
[M+NH4]+	280.08637	175.7
[M+K]+	301.01571	162.4
[M+H-H2O]+	245.04981	149.9
[M+HCOO]-	307.05075	181.0
[M+CH3COO]-	321.06640	194.9
[M+Na-2H]-	283.02722	160.3
[M]+	262.05200	164.8
[M]-	262.05310	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe