CID 5312658

6,9-octadecadiynoic acid

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCCCCCC#CCC#CCCCCC(=O)O

InChI

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11,14-17H2,1H3,(H,19,20)

InChIKey

OPCJGOAJOMSTDL-UHFFFAOYSA-N

Compound name

octadeca-6,9-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 276.20892 Da
Monoisotopic Mass: 6.1
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]+	277.216196	168.5
[M+Na]+	299.198138	175.7
[M-H]-	275.201644	167.8
[M+NH4]+	294.242743	179.2
[M+K]+	315.172078	171.0
[M+H-H2O]+	259.206180	154.7
[M+HCOO]-	321.207121	175.6
[M+CH3COO]-	335.222771	219.3
[M+Na-2H]-	297.183586	167.0
[M]+	276.20837142	163.0
[M]-	276.20946858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe