CID 41782

Arildone

Structural Information

Molecular Formula
C20H29ClO4
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
InChIKey
DIXRMZGIJNJUGL-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

1779
Patents

368.17545 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18273 188.5
[M+Na]+ 391.16467 193.5
[M-H]- 367.16817 191.0
[M+NH4]+ 386.20927 201.9
[M+K]+ 407.13861 189.5
[M+H-H2O]+ 351.17271 182.0
[M+HCOO]- 413.17365 203.3
[M+CH3COO]- 427.18930 219.0
[M+Na-2H]- 389.15012 185.7
[M]+ 368.17490 198.0
[M]- 368.17600 198.0
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