CID 53488202

1354630-46-8

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

C#CCCCC1CCC(=O)CC1=O

InChI

InChI=1S/C11H14O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h1,9H,3-8H2

InChIKey

UNMICBPHYXLMRA-UHFFFAOYSA-N

Compound name

4-pent-4-ynylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 21
Patents: 178.09938 Da
Monoisotopic Mass: 1.5
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]+	179.106656	136.7
[M+Na]+	201.088598	145.7
[M-H]-	177.092104	138.8
[M+NH4]+	196.133203	154.9
[M+K]+	217.062538	141.7
[M+H-H2O]+	161.096640	125.8
[M+HCOO]-	223.097581	152.0
[M+CH3COO]-	237.113231	189.5
[M+Na-2H]-	199.074046	139.4
[M]+	178.09883142	129.8
[M]-	178.09992858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe