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: 0
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]+	125.09609	124.1
[M+Na]+	147.07803	133.5
[M-H]-	123.08153	123.9
[M+NH4]+	142.12263	144.3
[M+K]+	163.05197	131.5
[M+H-H2O]+	107.08607	113.9
[M+HCOO]-	169.08701	142.4
[M+CH3COO]-	183.10266	181.2
[M+Na-2H]-	145.06348	130.0
[M]+	124.08826	121.0
[M]-	124.08936	121.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe