CID 70099

1,7-octadiyne

Structural Information

Molecular Formula

C₈H₁₀

SMILES

C#CCCCCC#C

InChI

InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2

InChIKey

DSOJWVLXZNRKCS-UHFFFAOYSA-N

Compound name

octa-1,7-diyne

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 827
Patents: 106.07825 Da
Monoisotopic Mass: 2.5
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	148.2
[M+Na]+	129.06747	156.9
[M+NH4]+	124.11207	149.4
[M+K]+	145.04141	146.4
[M-H]-	105.07097	136.7
[M+Na-2H]-	127.05292	146.9
[M]+	106.07770	145.0
[M]-	106.07880	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe