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: 248
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]+	195.13796	164.7
[M+Na]+	217.11990	171.6
[M+NH4]+	212.16450	164.3
[M+K]+	233.09384	161.4
[M-H]-	193.12340	151.7
[M+Na-2H]-	215.10535	161.2
[M]+	194.13013	160.6
[M]-	194.13123	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe