CID 98677

5-undecanone

Structural Information

Molecular Formula

C₁₁H₂₂O

SMILES

CCCCCCC(=O)CCCC

InChI

InChI=1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3

InChIKey

WENNKWXPAWNIOO-UHFFFAOYSA-N

Compound name

undecan-5-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 980
Patents: 170.16707 Da
Monoisotopic Mass: 3.7
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]+	171.17435	143.7
[M+Na]+	193.15629	149.0
[M-H]-	169.15979	143.3
[M+NH4]+	188.20089	164.4
[M+K]+	209.13023	147.9
[M+H-H2O]+	153.16433	138.6
[M+HCOO]-	215.16527	165.4
[M+CH3COO]-	229.18092	184.3
[M+Na-2H]-	191.14174	147.0
[M]+	170.16652	147.1
[M]-	170.16762	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe