CID 514183

Ethyl 2-acetyl-8-(2-chloro-4-methoxyphenoxy)octanoate

Structural Information

Molecular Formula
C19H27ClO5
SMILES
CCOC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)C
InChI
InChI=1S/C19H27ClO5/c1-4-24-19(22)16(14(2)21)9-7-5-6-8-12-25-18-11-10-15(23-3)13-17(18)20/h10-11,13,16H,4-9,12H2,1-3H3
InChIKey
WAICTHOQAVURHA-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-8-(2-chloro-4-methoxyphenoxy)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

370.1547 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16198 186.5
[M+Na]+ 393.14392 191.9
[M-H]- 369.14742 189.2
[M+NH4]+ 388.18852 199.8
[M+K]+ 409.11786 188.8
[M+H-H2O]+ 353.15196 180.0
[M+HCOO]- 415.15290 201.9
[M+CH3COO]- 429.16855 217.4
[M+Na-2H]- 391.12937 184.4
[M]+ 370.15415 197.0
[M]- 370.15525 197.0
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