CID 586938

15775-89-0

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1(CC(CCO1)(C#C)O)C

InChI

InChI=1S/C9H14O2/c1-4-9(10)5-6-11-8(2,3)7-9/h1,10H,5-7H2,2-3H3

InChIKey

JMLCAYYFEJNCTR-UHFFFAOYSA-N

Compound name

4-ethynyl-2,2-dimethyloxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.09938 Da
Monoisotopic Mass: 0.5
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]+	155.10666	129.5
[M+Na]+	177.08860	139.8
[M-H]-	153.09210	131.8
[M+NH4]+	172.13320	150.5
[M+K]+	193.06254	136.8
[M+H-H2O]+	137.09664	120.4
[M+HCOO]-	199.09758	143.1
[M+CH3COO]-	213.11323	181.6
[M+Na-2H]-	175.07405	136.6
[M]+	154.09883	122.6
[M]-	154.09993	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe