CID 3085574

1,11-hexadecadiyne

Structural Information

Molecular Formula

C₁₆H₂₆

SMILES

CCCCC#CCCCCCCCCC#C

InChI

InChI=1S/C16H26/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-9,11,13-16H2,2H3

InChIKey

GRDDITZXHDRNNP-UHFFFAOYSA-N

Compound name

hexadeca-1,11-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.20345 Da
Monoisotopic Mass: 6.7
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]+	219.21073	155.5
[M+Na]+	241.19267	163.6
[M-H]-	217.19617	155.9
[M+NH4]+	236.23727	168.2
[M+K]+	257.16661	159.0
[M+H-H2O]+	201.20071	142.0
[M+HCOO]-	263.20165	164.2
[M+CH3COO]-	277.21730	215.8
[M+Na-2H]-	239.17812	156.2
[M]+	218.20290	150.0
[M]-	218.20400	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.