CID 3007342

Chembl3272547

Structural Information

Molecular Formula

C₂₁H₂₄O₄

SMILES

CCC(=O)C(CC1=CC=C(C=C1)OC2=CC=C(C=C2)OC)C(=O)CC

InChI

InChI=1S/C21H24O4/c1-4-20(22)19(21(23)5-2)14-15-6-8-17(9-7-15)25-18-12-10-16(24-3)11-13-18/h6-13,19H,4-5,14H2,1-3H3

InChIKey

CNRQLKZADXQEDI-UHFFFAOYSA-N

Compound name

4-[[4-(4-methoxyphenoxy)phenyl]methyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 340.16745 Da
Monoisotopic Mass: 4.2
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]+	341.174726	182.1
[M+Na]+	363.156668	186.9
[M-H]-	339.160174	188.1
[M+NH4]+	358.201273	195.0
[M+K]+	379.130608	184.2
[M+H-H2O]+	323.164710	173.5
[M+HCOO]-	385.165651	202.3
[M+CH3COO]-	399.181301	214.3
[M+Na-2H]-	361.142116	181.5
[M]+	340.16690142	186.9
[M]-	340.16799858	186.9

Literature stripe

literature stripe

Patent stripe

patents stripe