CID 140066

3,5-octadiyne

Structural Information

Molecular Formula

C₈H₁₀

SMILES

CCC#CC#CCC

InChI

InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h3-4H2,1-2H3

InChIKey

LILZEAJBVQOINI-UHFFFAOYSA-N

Compound name

octa-3,5-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 106.07825 Da
Monoisotopic Mass: 2.7
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]+	107.08553	134.5
[M+Na]+	129.06747	144.6
[M-H]-	105.07097	135.8
[M+NH4]+	124.11207	150.0
[M+K]+	145.04141	141.6
[M+H-H2O]+	89.075510	121.9
[M+HCOO]-	151.07645	144.8
[M+CH3COO]-	165.09210	200.0
[M+Na-2H]-	127.05292	137.8
[M]+	106.07770	127.0
[M]-	106.07880	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe