CID 53806390

2229531-07-9

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C#CCCC1CCCOC1

InChI

InChI=1S/C9H14O/c1-2-3-5-9-6-4-7-10-8-9/h1,9H,3-8H2

InChIKey

MIBFUMQFPCJYDU-UHFFFAOYSA-N

Compound name

3-but-3-ynyloxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 138.10446 Da
Monoisotopic Mass: 1.8
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]+	139.11174	126.1
[M+Na]+	161.09368	133.9
[M-H]-	137.09718	128.2
[M+NH4]+	156.13828	144.3
[M+K]+	177.06762	131.7
[M+H-H2O]+	121.10172	114.9
[M+HCOO]-	183.10266	140.7
[M+CH3COO]-	197.11831	181.8
[M+Na-2H]-	159.07913	132.2
[M]+	138.10391	118.4
[M]-	138.10501	118.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.