CID 5271401

73514-95-1

Structural Information

Molecular Formula
C21H34ClO7P
SMILES
CCOC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)P(=O)(OCC)OCC
InChI
InChI=1S/C21H34ClO7P/c1-5-26-21(23)20(30(24,28-6-2)29-7-3)12-10-8-9-11-15-27-19-14-13-17(25-4)16-18(19)22/h13-14,16,20H,5-12,15H2,1-4H3
InChIKey
GLMAUUCGSVRVNZ-UHFFFAOYSA-N
Compound name
ethyl 8-(2-chloro-4-methoxyphenoxy)-2-diethoxyphosphoryloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

464.17307 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18035 209.6
[M+Na]+ 487.16229 213.8
[M-H]- 463.16579 211.0
[M+NH4]+ 482.20689 219.7
[M+K]+ 503.13623 211.7
[M+H-H2O]+ 447.17033 200.3
[M+HCOO]- 509.17127 229.3
[M+CH3COO]- 523.18692 233.7
[M+Na-2H]- 485.14774 206.1
[M]+ 464.17252 225.1
[M]- 464.17362 225.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe