CID 23238817

Deca-7,9-diynoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

C#CC#CCCCCCC(=O)O

InChI

InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h1H,5-9H2,(H,11,12)

InChIKey

PTYCUPDEYOZEEV-UHFFFAOYSA-N

Compound name

deca-7,9-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.08372 Da
Monoisotopic Mass: 2.1
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]+	165.090996	146.5
[M+Na]+	187.072938	155.5
[M-H]-	163.076444	146.5
[M+NH4]+	182.117543	159.7
[M+K]+	203.046878	152.3
[M+H-H2O]+	147.080980	133.5
[M+HCOO]-	209.081921	155.0
[M+CH3COO]-	223.097571	205.2
[M+Na-2H]-	185.058386	147.5
[M]+	164.08317142	139.1
[M]-	164.08426858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.