CID 12352598

Nona-3,6-diyn-1-ol

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CCC#CCC#CCCO

InChI

InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h10H,2,5,8-9H2,1H3

InChIKey

ASBDYPIHQWUNHE-UHFFFAOYSA-N

Compound name

nona-3,6-diyn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 136.08882 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]+	137.096096	141.1
[M+Na]+	159.078038	150.7
[M-H]-	135.081544	141.4
[M+NH4]+	154.122643	155.4
[M+K]+	175.051978	147.4
[M+H-H2O]+	119.086080	128.4
[M+HCOO]-	181.087021	150.3
[M+CH3COO]-	195.102671	200.9
[M+Na-2H]-	157.063486	143.5
[M]+	136.08827142	133.4
[M]-	136.08936858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe