CID 514184

5,7-undecanedione, 6-[6-(2-chloro-4-methoxyphenoxy)hexyl]-

Structural Information

Molecular Formula
C24H37ClO4
SMILES
CCCCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CCCC
InChI
InChI=1S/C24H37ClO4/c1-4-6-13-22(26)20(23(27)14-7-5-2)12-10-8-9-11-17-29-24-16-15-19(28-3)18-21(24)25/h15-16,18,20H,4-14,17H2,1-3H3
InChIKey
RGDVETXBKAEKKY-UHFFFAOYSA-N
Compound name
6-[6-(2-chloro-4-methoxyphenoxy)hexyl]undecane-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.23804 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.24532 207.0
[M+Na]+ 447.22726 210.3
[M-H]- 423.23076 208.7
[M+NH4]+ 442.27186 218.1
[M+K]+ 463.20120 205.2
[M+H-H2O]+ 407.23530 199.6
[M+HCOO]- 469.23624 220.4
[M+CH3COO]- 483.25189 230.6
[M+Na-2H]- 445.21271 202.0
[M]+ 424.23749 217.9
[M]- 424.23859 217.9
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

No patent data available for this compound.