CID 110405

14-nonacosyne

Structural Information

Molecular Formula

C₂₉H₅₆

SMILES

CCCCCCCCCCCCCCC#CCCCCCCCCCCCCC

InChI

InChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChIKey

JYLPUGDQADDKAY-UHFFFAOYSA-N

Compound name

nonacos-14-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 404.4382 Da
Monoisotopic Mass: 14.7
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]+	405.44548	202.8
[M+Na]+	427.42742	204.4
[M-H]-	403.43092	199.1
[M+NH4]+	422.47202	213.2
[M+K]+	443.40136	197.2
[M+H-H2O]+	387.43546	189.2
[M+HCOO]-	449.43640	214.7
[M+CH3COO]-	463.45205	235.8
[M+Na-2H]-	425.41287	199.0
[M]+	404.43765	206.2
[M]-	404.43875	206.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe