CID 5271396

73514-99-5

Structural Information

Molecular Formula

C₁₉H₃₀ClO₆P

SMILES

CCOP(=O)(C(CCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C)OCC

InChI

InChI=1S/C19H30ClO6P/c1-5-25-27(22,26-6-2)19(15(3)21)10-8-7-9-13-24-18-12-11-16(23-4)14-17(18)20/h11-12,14,19H,5-10,13H2,1-4H3

InChIKey

PEEDSHQHQPWGTI-UHFFFAOYSA-N

Compound name

8-(2-chloro-4-methoxyphenoxy)-3-diethoxyphosphoryloctan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 420.14685 Da
Monoisotopic Mass: 3.7
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]+	421.15413	198.2
[M+Na]+	443.13607	203.5
[M-H]-	419.13957	200.1
[M+NH4]+	438.18067	210.2
[M+K]+	459.11001	201.0
[M+H-H2O]+	403.14411	189.5
[M+HCOO]-	465.14505	218.4
[M+CH3COO]-	479.16070	226.6
[M+Na-2H]-	441.12152	195.3
[M]+	420.14630	211.7
[M]-	420.14740	211.7

Literature stripe

literature stripe

Patent stripe

patents stripe