CID 514091

Chembl3248958

Structural Information

Molecular Formula

C₂₄H₃₇ClO₄

SMILES

CCC(=O)C(CCCCCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC

InChI

InChI=1S/C24H37ClO4/c1-4-22(26)20(23(27)5-2)14-12-10-8-6-7-9-11-13-17-29-24-16-15-19(28-3)18-21(24)25/h15-16,18,20H,4-14,17H2,1-3H3

InChIKey

PIMVJNYOKDUEIN-UHFFFAOYSA-N

Compound name

4-[10-(2-chloro-4-methoxyphenoxy)decyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 424.23804 Da
Monoisotopic Mass: 7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe