CID 75189

3-undecanone

Structural Information

Molecular Formula

C₁₁H₂₂O

SMILES

CCCCCCCCC(=O)CC

InChI

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

InChIKey

YNMZZHPSYMOGCI-UHFFFAOYSA-N

Compound name

undecan-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 3066
Patents: 170.16707 Da
Monoisotopic Mass: 4.2
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]+	171.174346	143.7
[M+Na]+	193.156288	149.0
[M-H]-	169.159794	143.3
[M+NH4]+	188.200893	164.4
[M+K]+	209.130228	147.9
[M+H-H2O]+	153.164330	138.6
[M+HCOO]-	215.165271	165.4
[M+CH3COO]-	229.180921	184.3
[M+Na-2H]-	191.141736	147.0
[M]+	170.16652142	147.1
[M]-	170.16761858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe