CID 6444514

1-butoxy-1-buten-3-yne

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CCCCO/C=C/C#C

InChI

InChI=1S/C8H12O/c1-3-5-7-9-8-6-4-2/h1,5,7H,4,6,8H2,2H3/b7-5+

InChIKey

FMSGJPWEFWNZHI-FNORWQNLSA-N

Compound name

1-[(E)-but-1-en-3-ynoxy]butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 124.08881 Da
Monoisotopic Mass: 2.2
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]+	125.096086	124.1
[M+Na]+	147.078028	133.5
[M-H]-	123.081534	123.9
[M+NH4]+	142.122633	144.3
[M+K]+	163.051968	131.5
[M+H-H2O]+	107.086070	113.9
[M+HCOO]-	169.087011	142.4
[M+CH3COO]-	183.102661	181.2
[M+Na-2H]-	145.063476	130.0
[M]+	124.08826142	121.0
[M]-	124.08935858	121.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe