CID 136585

2,6-octadiyne

Structural Information

Molecular Formula

C₈H₁₀

SMILES

CC#CCCC#CC

InChI

InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h7-8H2,1-2H3

InChIKey

PHNFSGFUJPBCLS-UHFFFAOYSA-N

Compound name

octa-2,6-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 106.07825 Da
Monoisotopic Mass: 2.4
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]+	107.08553	148.4
[M+Na]+	129.06747	157.1
[M+NH4]+	124.11207	149.6
[M+K]+	145.04141	146.6
[M-H]-	105.07097	136.9
[M+Na-2H]-	127.05292	147.1
[M]+	106.07770	145.2
[M]-	106.07880	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe