CID 514090

Chembl3248957

Structural Information

Molecular Formula
C23H35ClO4
SMILES
CCC(=O)C(CCCCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C23H35ClO4/c1-4-21(25)19(22(26)5-2)13-11-9-7-6-8-10-12-16-28-23-15-14-18(27-3)17-20(23)24/h14-15,17,19H,4-13,16H2,1-3H3
InChIKey
HCTIWOAYESBBJD-UHFFFAOYSA-N
Compound name
4-[9-(2-chloro-4-methoxyphenoxy)nonyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.22238 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22966 202.4
[M+Na]+ 433.21160 206.1
[M-H]- 409.21510 204.3
[M+NH4]+ 428.25620 214.1
[M+K]+ 449.18554 201.3
[M+H-H2O]+ 393.21964 195.2
[M+HCOO]- 455.22058 216.2
[M+CH3COO]- 469.23623 227.7
[M+Na-2H]- 431.19705 197.9
[M]+ 410.22183 212.9
[M]- 410.22293 212.9
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.