CID 19757489

1-cyclopentylbutane-1,3-dione

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC(=O)CC(=O)C1CCCC1

InChI

InChI=1S/C9H14O2/c1-7(10)6-9(11)8-4-2-3-5-8/h8H,2-6H2,1H3

InChIKey

ZYUBXNZUUOTOMM-UHFFFAOYSA-N

Compound name

1-cyclopentylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 154.09938 Da
Monoisotopic Mass: 1.3
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]+	155.10666	135.5
[M+Na]+	177.08860	140.7
[M-H]-	153.09210	138.4
[M+NH4]+	172.13320	157.8
[M+K]+	193.06254	140.2
[M+H-H2O]+	137.09664	130.3
[M+HCOO]-	199.09758	156.6
[M+CH3COO]-	213.11323	176.1
[M+Na-2H]-	175.07405	136.9
[M]+	154.09883	133.3
[M]-	154.09993	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe