CID 5312631

8,10-hexadecadiynoic acid

Structural Information

Molecular Formula

C₁₆H₂₄O₂

SMILES

CCCCCC#CC#CCCCCCCC(=O)O

InChI

InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,10-15H2,1H3,(H,17,18)

InChIKey

YVVALSGUCTYOJK-UHFFFAOYSA-N

Compound name

hexadeca-8,10-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 248.17763 Da
Monoisotopic Mass: 5.5
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]+	249.18491	163.0
[M+Na]+	271.16685	170.6
[M-H]-	247.17035	162.5
[M+NH4]+	266.21145	174.3
[M+K]+	287.14079	166.3
[M+H-H2O]+	231.17489	149.4
[M+HCOO]-	293.17583	170.4
[M+CH3COO]-	307.19148	215.9
[M+Na-2H]-	269.15230	162.1
[M]+	248.17708	157.0
[M]-	248.17818	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe