CID 5271398

73514-97-3

Structural Information

Molecular Formula

C₂₁H₃₄ClO₆P

SMILES

CCOP(=O)(C(CCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C)OCC

InChI

InChI=1S/C21H34ClO6P/c1-5-27-29(24,28-6-2)21(17(3)23)12-10-8-7-9-11-15-26-20-14-13-18(25-4)16-19(20)22/h13-14,16,21H,5-12,15H2,1-4H3

InChIKey

JVTHXBYIEUZQRQ-UHFFFAOYSA-N

Compound name

10-(2-chloro-4-methoxyphenoxy)-3-diethoxyphosphoryldecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 448.17816 Da
Monoisotopic Mass: 4.8
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]+	449.18544	207.7
[M+Na]+	471.16738	212.1
[M-H]-	447.17088	209.2
[M+NH4]+	466.21198	218.6
[M+K]+	487.14132	209.2
[M+H-H2O]+	431.17542	198.6
[M+HCOO]-	493.17636	227.2
[M+CH3COO]-	507.19201	232.4
[M+Na-2H]-	469.15283	203.8
[M]+	448.17761	222.0
[M]-	448.17871	222.0

Literature stripe

literature stripe

Patent stripe

patents stripe