CID 114570

13837-60-0

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC1(CCCC(O1)(C)C#C)C

InChI

InChI=1S/C10H16O/c1-5-10(4)8-6-7-9(2,3)11-10/h1H,6-8H2,2-4H3

InChIKey

XSDYMDMXNRPZHU-UHFFFAOYSA-N

Compound name

2-ethynyl-2,6,6-trimethyloxane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 44
Patents: 152.12012 Da
Monoisotopic Mass: 1.9
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]+	153.12740	128.5
[M+Na]+	175.10934	138.9
[M-H]-	151.11284	131.9
[M+NH4]+	170.15394	150.3
[M+K]+	191.08328	136.0
[M+H-H2O]+	135.11738	119.1
[M+HCOO]-	197.11832	143.0
[M+CH3COO]-	211.13397	184.9
[M+Na-2H]-	173.09479	135.7
[M]+	152.11957	122.3
[M]-	152.12067	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe