CID 53806390

3-(but-3-yn-1-yl)oxane

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 126.1
[M+Na]+ 161.093678 133.9
[M-H]- 137.097184 128.2
[M+NH4]+ 156.138283 144.3
[M+K]+ 177.067618 131.7
[M+H-H2O]+ 121.101720 114.9
[M+HCOO]- 183.102661 140.7
[M+CH3COO]- 197.118311 181.8
[M+Na-2H]- 159.079126 132.2
[M]+ 138.10391142 118.4
[M]- 138.10500858 118.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.