CID 5271399

73514-98-4

Structural Information

Molecular Formula
C22H36ClO6P
SMILES
CCOP(=O)(C(CCCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C)OCC
InChI
InChI=1S/C22H36ClO6P/c1-5-28-30(25,29-6-2)22(18(3)24)13-11-9-7-8-10-12-16-27-21-15-14-19(26-4)17-20(21)23/h14-15,17,22H,5-13,16H2,1-4H3
InChIKey
NCMBDQPAGBIPPM-UHFFFAOYSA-N
Compound name
11-(2-chloro-4-methoxyphenoxy)-3-diethoxyphosphorylundecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

462.19382 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.20110 212.5
[M+Na]+ 485.18304 216.4
[M-H]- 461.18654 213.7
[M+NH4]+ 480.22764 222.7
[M+K]+ 501.15698 213.2
[M+H-H2O]+ 445.19108 203.1
[M+HCOO]- 507.19202 231.6
[M+CH3COO]- 521.20767 235.3
[M+Na-2H]- 483.16849 208.0
[M]+ 462.19327 227.0
[M]- 462.19437 227.0
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