CID 91698819

5,7-icosanedione

Structural Information

Molecular Formula

C₂₀H₃₈O₂

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCCC

InChI

InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h3-18H2,1-2H3

InChIKey

CJHBQGYRPYRMEB-UHFFFAOYSA-N

Compound name

icosane-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 310.28717 Da
Monoisotopic Mass: 7.4
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]+	311.294446	186.9
[M+Na]+	333.276388	188.4
[M-H]-	309.279894	184.7
[M+NH4]+	328.320993	201.6
[M+K]+	349.250328	185.1
[M+H-H2O]+	293.284430	179.9
[M+HCOO]-	355.285371	204.9
[M+CH3COO]-	369.301021	213.0
[M+Na-2H]-	331.261836	184.0
[M]+	310.28662142	193.7
[M]-	310.28771858	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe