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

2
Annotation Hits: 0
References: 14
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]+	133.028406	157.1
[M+Na]+	155.010348	165.4
[M-H]-	131.013854	159.6
[M+NH4]+	150.054953	165.7
[M+K]+	170.984288	162.4
[M+H-H2O]+	115.018390	146.0
[M+HCOO]-	177.019331	160.3
[M+CH3COO]-	191.034981	223.3
[M+Na-2H]-	152.995796	156.0
[M]+	132.02058142	149.2
[M]-	132.02167858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe