CID 3007345

Chembl3272550

Structural Information

Molecular Formula

C₁₅H₂₀O₂

SMILES

CCC(=O)C(CC1=CC=C(C=C1)C)C(=O)CC

InChI

InChI=1S/C15H20O2/c1-4-14(16)13(15(17)5-2)10-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3

InChIKey

URCVTTMBKMEYFH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 232.14633 Da
Monoisotopic Mass: 3.1
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]+	233.15361	154.9
[M+Na]+	255.13555	160.5
[M-H]-	231.13905	158.1
[M+NH4]+	250.18015	172.8
[M+K]+	271.10949	158.5
[M+H-H2O]+	215.14359	148.7
[M+HCOO]-	277.14453	175.4
[M+CH3COO]-	291.16018	195.4
[M+Na-2H]-	253.12100	155.6
[M]+	232.14578	157.0
[M]-	232.14688	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe