CID 70559

Dibutyl phenylphosphonate

Structural Information

Molecular Formula

C₁₄H₂₃O₃P

SMILES

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

InChI

InChI=1S/C14H23O3P/c1-3-5-12-16-18(15,17-13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

InChIKey

YBBHHAFADNTQHQ-UHFFFAOYSA-N

Compound name

dibutoxyphosphorylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 117
Patents: 270.1385 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]+	271.14578	168.1
[M+Na]+	293.12772	173.4
[M-H]-	269.13122	169.6
[M+NH4]+	288.17232	185.0
[M+K]+	309.10166	171.4
[M+H-H2O]+	253.13576	159.0
[M+HCOO]-	315.13670	195.3
[M+CH3COO]-	329.15235	199.1
[M+Na-2H]-	291.11317	170.3
[M]+	270.13795	174.4
[M]-	270.13905	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe