CID 21263731

Schembl7886052

Structural Information

Molecular Formula

C₂₀H₄₀O

SMILES

CCCCCCCCCCCCCC(=O)CCCCCC

InChI

InChI=1S/C20H40O/c1-3-5-7-9-10-11-12-13-14-15-17-19-20(21)18-16-8-6-4-2/h3-19H2,1-2H3

InChIKey

FWAGNUOHGDLIIY-UHFFFAOYSA-N

Compound name

icosan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 296.30792 Da
Monoisotopic Mass: 8.6
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]+	297.315196	184.9
[M+Na]+	319.297138	186.4
[M-H]-	295.300644	182.6
[M+NH4]+	314.341743	200.4
[M+K]+	335.271078	182.8
[M+H-H2O]+	279.305180	177.9
[M+HCOO]-	341.306121	203.5
[M+CH3COO]-	355.321771	211.3
[M+Na-2H]-	317.282586	183.2
[M]+	296.30737142	191.6
[M]-	296.30846858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe