CID 57354385

Schembl4445339

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCC=C1C(CCC1=O)CC(=O)OC

InChI

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h6,10H,3-5,7-9H2,1-2H3

InChIKey

BJWUCYNWZYDBHN-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxo-2-pentylidenecyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 224.14125 Da
Monoisotopic Mass: 2.3
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]+	225.148526	153.4
[M+Na]+	247.130468	159.5
[M-H]-	223.133974	156.3
[M+NH4]+	242.175073	173.7
[M+K]+	263.104408	157.4
[M+H-H2O]+	207.138510	148.0
[M+HCOO]-	269.139451	174.7
[M+CH3COO]-	283.155101	189.5
[M+Na-2H]-	245.115916	152.8
[M]+	224.14070142	154.8
[M]-	224.14179858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe