CID 5312601

7-decynoic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCC#CCCCCCC(=O)O

InChI

InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2,5-9H2,1H3,(H,11,12)

InChIKey

CGCUYMJELYAFRU-UHFFFAOYSA-N

Compound name

dec-7-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 168.11504 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]+	169.122316	137.8
[M+Na]+	191.104258	145.9
[M-H]-	167.107764	136.0
[M+NH4]+	186.148863	155.8
[M+K]+	207.078198	143.4
[M+H-H2O]+	151.112300	127.3
[M+HCOO]-	213.113241	153.5
[M+CH3COO]-	227.128891	186.0
[M+Na-2H]-	189.089706	140.9
[M]+	168.11449142	134.2
[M]-	168.11558858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe