CID 123200

Benzylphosphonic acid dibutyl ester

Structural Information

Molecular Formula

C₁₅H₂₅O₃P

SMILES

CCCCOP(=O)(CC1=CC=CC=C1)OCCCC

InChI

InChI=1S/C15H25O3P/c1-3-5-12-17-19(16,18-13-6-4-2)14-15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3

InChIKey

ARIYRPOBFJRCEU-UHFFFAOYSA-N

Compound name

dibutoxyphosphorylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 284.15414 Da
Monoisotopic Mass: 3.5
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]+	285.16142	169.1
[M+Na]+	307.14336	179.3
[M+NH4]+	302.18796	175.6
[M+K]+	323.11730	172.6
[M-H]-	283.14686	169.4
[M+Na-2H]-	305.12881	173.8
[M]+	284.15359	170.5
[M]-	284.15469	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe