CID 5271397

73515-01-2

Structural Information

Molecular Formula

C₂₀H₃₂ClO₆P

SMILES

CCOP(=O)(C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C)OCC

InChI

InChI=1S/C20H32ClO6P/c1-5-26-28(23,27-6-2)20(16(3)22)11-9-7-8-10-14-25-19-13-12-17(24-4)15-18(19)21/h12-13,15,20H,5-11,14H2,1-4H3

InChIKey

CHPSTQOVOUSELB-UHFFFAOYSA-N

Compound name

9-(2-chloro-4-methoxyphenoxy)-3-diethoxyphosphorylnonan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 434.1625 Da
Monoisotopic Mass: 4.2
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]+	435.16978	203.0
[M+Na]+	457.15172	207.8
[M-H]-	433.15522	204.6
[M+NH4]+	452.19632	214.4
[M+K]+	473.12566	205.1
[M+H-H2O]+	417.15976	194.1
[M+HCOO]-	479.16070	222.8
[M+CH3COO]-	493.17635	229.5
[M+Na-2H]-	455.13717	199.6
[M]+	434.16195	216.9
[M]-	434.16305	216.9

Literature stripe

literature stripe

Patent stripe

patents stripe