CID 85829015

524067-85-4

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C#CCOCCCCC=O

InChI

InChI=1S/C8H12O2/c1-2-7-10-8-5-3-4-6-9/h1,6H,3-5,7-8H2

InChIKey

SPFOYDFQGRZKRU-UHFFFAOYSA-N

Compound name

5-prop-2-ynoxypentanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 140.08372 Da
Monoisotopic Mass: 0.3
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]+	141.09100	128.9
[M+Na]+	163.07294	139.3
[M+NH4]+	158.11754	133.0
[M+K]+	179.04688	130.3
[M-H]-	139.07644	120.5
[M+Na-2H]-	161.05839	130.1
[M]+	140.08317	127.0
[M]-	140.08427	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.