CID 111783

68922-13-4

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCCCCOC1=C(CCC1=O)C

InChI

InChI=1S/C11H18O2/c1-3-4-5-8-13-11-9(2)6-7-10(11)12/h3-8H2,1-2H3

InChIKey

YZNBCHMWGPMYIS-UHFFFAOYSA-N

Compound name

3-methyl-2-pentoxycyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 12
Patents: 182.13068 Da
Monoisotopic Mass: 2.4
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]+	183.137956	141.3
[M+Na]+	205.119898	148.9
[M-H]-	181.123404	144.8
[M+NH4]+	200.164503	163.5
[M+K]+	221.093838	147.3
[M+H-H2O]+	165.127940	136.1
[M+HCOO]-	227.128881	165.1
[M+CH3COO]-	241.144531	183.3
[M+Na-2H]-	203.105346	143.9
[M]+	182.13013142	144.2
[M]-	182.13122858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe