CID 99790

Phosphonic acid, (alpha-butylbenzyl)-, diethyl ester

Structural Information

Molecular Formula

C₁₅H₂₅O₃P

SMILES

CCCCC(C1=CC=CC=C1)P(=O)(OCC)OCC

InChI

InChI=1S/C15H25O3P/c1-4-7-13-15(14-11-9-8-10-12-14)19(16,17-5-2)18-6-3/h8-12,15H,4-7,13H2,1-3H3

InChIKey

YXYYZPDGOACFLV-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylpentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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]+	285.161416	172.9
[M+Na]+	307.143358	177.5
[M-H]-	283.146864	174.3
[M+NH4]+	302.187963	189.1
[M+K]+	323.117298	175.8
[M+H-H2O]+	267.151400	163.7
[M+HCOO]-	329.152341	198.8
[M+CH3COO]-	343.167991	202.8
[M+Na-2H]-	305.128806	173.4
[M]+	284.15359142	178.9
[M]-	284.15468858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe