CID 85627657

4,6-heptadiyne-1,3-diol

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

C#CC#CC(CCO)O

InChI

InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2

InChIKey

VTFRDZFVCKUXNE-UHFFFAOYSA-N

Compound name

hepta-4,6-diyne-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 124.05243 Da
Monoisotopic Mass: -0.2
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]+	125.05971	139.8
[M+Na]+	147.04165	149.1
[M-H]-	123.04515	139.2
[M+NH4]+	142.08625	153.6
[M+K]+	163.01559	146.4
[M+H-H2O]+	107.04969	127.2
[M+HCOO]-	169.05063	147.8
[M+CH3COO]-	183.06628	198.3
[M+Na-2H]-	145.02710	141.4
[M]+	124.05188	130.9
[M]-	124.05298	130.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.