CID 560878

5,7-dodecadiyne-1,12-diol

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

C(CCO)CC#CC#CCCCCO

InChI

InChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,5-12H2

InChIKey

SEWYHOMCDKWYEF-UHFFFAOYSA-N

Compound name

dodeca-5,7-diyne-1,12-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 249
Patents: 194.13068 Da
Monoisotopic Mass: 1.7
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]+	195.137956	151.8
[M+Na]+	217.119898	160.2
[M-H]-	193.123404	150.8
[M+NH4]+	212.164503	164.1
[M+K]+	233.093838	156.3
[M+H-H2O]+	177.127940	138.9
[M+HCOO]-	239.128881	159.6
[M+CH3COO]-	253.144531	206.6
[M+Na-2H]-	215.105346	152.9
[M]+	194.13013142	144.6
[M]-	194.13122858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe