CID 5312597

2,4-decadiynoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCCCC#CC#CC(=O)O

InChI

InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)

InChIKey

KXUDZZUURXIMDW-UHFFFAOYSA-N

Compound name

deca-2,4-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 164.08372 Da
Monoisotopic Mass: 3.2
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]+	165.09100	147.2
[M+Na]+	187.07294	156.3
[M-H]-	163.07644	147.3
[M+NH4]+	182.11754	160.5
[M+K]+	203.04688	153.1
[M+H-H2O]+	147.08098	134.2
[M+HCOO]-	209.08192	155.7
[M+CH3COO]-	223.09757	204.4
[M+Na-2H]-	185.05839	148.2
[M]+	164.08317	139.7
[M]-	164.08427	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe