CID 5312604

5,11-dodecadiynoic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

C#CCCCCC#CCCCC(=O)O

InChI

InChI=1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3-6,9-11H2,(H,13,14)

InChIKey

MZZDCNPISCZAJH-UHFFFAOYSA-N

Compound name

dodeca-5,11-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 192.11504 Da
Monoisotopic Mass: 2.7
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]+	193.12232	152.1
[M+Na]+	215.10426	160.7
[M-H]-	191.10776	152.0
[M+NH4]+	210.14886	164.7
[M+K]+	231.07820	157.1
[M+H-H2O]+	175.11230	138.9
[M+HCOO]-	237.11324	160.3
[M+CH3COO]-	251.12889	208.7
[M+Na-2H]-	213.08971	152.5
[M]+	192.11449	145.2
[M]-	192.11559	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe