CID 20795042

2,4,6-octatriynoic acid

Structural Information

Molecular Formula

C₈H₄O₂

SMILES

CC#CC#CC#CC(=O)O

InChI

InChI=1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)

InChIKey

GYUOOLGIYHUJRP-UHFFFAOYSA-N

Compound name

octa-2,4,6-triynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 19
Patents: 132.02113 Da
Monoisotopic Mass: 1.6
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]+	133.02841	157.1
[M+Na]+	155.01035	165.4
[M-H]-	131.01385	159.6
[M+NH4]+	150.05495	165.7
[M+K]+	170.98429	162.4
[M+H-H2O]+	115.01839	146.0
[M+HCOO]-	177.01933	160.3
[M+CH3COO]-	191.03498	223.3
[M+Na-2H]-	152.99580	156.0
[M]+	132.02058	149.2
[M]-	132.02168	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe