CID 88582

1,11-dodecadiyne

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

C#CCCCCCCCCC#C

InChI

InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h1-2H,5-12H2

InChIKey

DVVJEEGECYXPEC-UHFFFAOYSA-N

Compound name

dodeca-1,11-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 162.14085 Da
Monoisotopic Mass: 4.6
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]+	163.14813	159.4
[M+Na]+	185.13007	167.6
[M+NH4]+	180.17467	160.2
[M+K]+	201.10401	156.5
[M-H]-	161.13357	147.8
[M+Na-2H]-	183.11552	157.4
[M]+	162.14030	156.0
[M]-	162.14140	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe