CID 11040759

Cyclohexanone, 2-(2-propynyl)-

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

C#CCC1CCCCC1=O

InChI

InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h1,8H,3-7H2

InChIKey

MDONMAOIBYIBGQ-UHFFFAOYSA-N

Compound name

2-prop-2-ynylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 136.08882 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]+	137.09610	127.5
[M+Na]+	159.07804	136.2
[M-H]-	135.08154	129.5
[M+NH4]+	154.12264	147.0
[M+K]+	175.05198	132.6
[M+H-H2O]+	119.08608	116.7
[M+HCOO]-	181.08702	143.0
[M+CH3COO]-	195.10267	182.1
[M+Na-2H]-	157.06349	131.8
[M]+	136.08827	118.9
[M]-	136.08937	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe