CID 535169

Lepalone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC(=C)C(=O)CCC1=COC=C1

InChI

InChI=1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3

InChIKey

XUCQQLCBOJJVRF-UHFFFAOYSA-N

Compound name

5-(furan-3-yl)-2-methylpent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 351
Patents: 164.08372 Da
Monoisotopic Mass: 1.9
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]+	165.09100	136.1
[M+Na]+	187.07294	143.1
[M-H]-	163.07644	140.2
[M+NH4]+	182.11754	157.0
[M+K]+	203.04688	142.8
[M+H-H2O]+	147.08098	130.9
[M+HCOO]-	209.08192	159.0
[M+CH3COO]-	223.09757	178.3
[M+Na-2H]-	185.05839	140.0
[M]+	164.08317	137.9
[M]-	164.08427	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe