CID 99742

Dibutyl styrylphosphonate

Structural Information

Molecular Formula

C₁₆H₂₅O₃P

SMILES

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

InChI

InChI=1S/C16H25O3P/c1-3-5-13-18-20(17,19-14-6-4-2)15-12-16-10-8-7-9-11-16/h7-12,15H,3-6,13-14H2,1-2H3

InChIKey

ZUPNFVVGFGXAQB-UHFFFAOYSA-N

Compound name

2-dibutoxyphosphorylethenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 296.15414 Da
Monoisotopic Mass: 4.0
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]+	297.16142	176.1
[M+Na]+	319.14336	180.9
[M-H]-	295.14686	177.3
[M+NH4]+	314.18796	191.9
[M+K]+	335.11730	177.9
[M+H-H2O]+	279.15140	166.8
[M+HCOO]-	341.15234	202.9
[M+CH3COO]-	355.16799	203.5
[M+Na-2H]-	317.12881	177.3
[M]+	296.15359	182.4
[M]-	296.15469	182.4

Literature stripe

literature stripe

Patent stripe

patents stripe