CID 22224231

9-pentacosyne

Structural Information

Molecular Formula

C₂₅H₄₈

SMILES

CCCCCCCCCCCCCCCC#CCCCCCCCC

InChI

InChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-17,19,21-25H2,1-2H3

InChIKey

SVFORKJCDSRQNZ-UHFFFAOYSA-N

Compound name

pentacos-9-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 348.3756 Da
Monoisotopic Mass: 12.6
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]+	349.38288	188.1
[M+Na]+	371.36482	191.1
[M-H]-	347.36832	185.1
[M+NH4]+	366.40942	200.5
[M+K]+	387.33876	184.9
[M+H-H2O]+	331.37286	175.2
[M+HCOO]-	393.37380	201.1
[M+CH3COO]-	407.38945	225.4
[M+Na-2H]-	369.35027	186.1
[M]+	348.37505	190.1
[M]-	348.37615	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe