CID 2777884

Methyl 5-oxocyclopent-1-ene-1-heptanoate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

COC(=O)CCCCCCC1=CCCC1=O

InChI

InChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3

InChIKey

KDHIOWQSFJTRQG-UHFFFAOYSA-N

Compound name

methyl 7-(5-oxocyclopenten-1-yl)heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 224.14125 Da
Monoisotopic Mass: 2.6
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	153.9
[M+Na]+	247.130468	159.7
[M-H]-	223.133974	156.8
[M+NH4]+	242.175073	174.0
[M+K]+	263.104408	158.0
[M+H-H2O]+	207.138510	148.0
[M+HCOO]-	269.139451	176.5
[M+CH3COO]-	283.155101	189.4
[M+Na-2H]-	245.115916	154.8
[M]+	224.14070142	157.1
[M]-	224.14179858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe