CID 143841

3,9-dodecadiyne

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

CCC#CCCCCC#CCC

InChI

InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,9-12H2,1-2H3

InChIKey

SLQXYOMUNKJHRV-UHFFFAOYSA-N

Compound name

dodeca-3,9-diyne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 72
Patents: 162.14085 Da
Monoisotopic Mass: 4.4
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]+	163.148126	145.6
[M+Na]+	185.130068	154.8
[M-H]-	161.133574	146.5
[M+NH4]+	180.174673	159.8
[M+K]+	201.104008	151.0
[M+H-H2O]+	145.138110	132.6
[M+HCOO]-	207.139051	155.1
[M+CH3COO]-	221.154701	207.3
[M+Na-2H]-	183.115516	147.6
[M]+	162.14030142	139.0
[M]-	162.14139858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe