CID 74611

2-nonynoic acid

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CCCCCCC#CC(=O)O

InChI

InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)

InChIKey

ZAWLBSATNLQTON-UHFFFAOYSA-N

Compound name

non-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 200
Patents: 154.09938 Da
Monoisotopic Mass: 3.4
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]+	155.10666	133.9
[M+Na]+	177.08860	142.3
[M-H]-	153.09210	132.2
[M+NH4]+	172.13320	152.3
[M+K]+	193.06254	140.1
[M+H-H2O]+	137.09664	123.5
[M+HCOO]-	199.09758	149.8
[M+CH3COO]-	213.11323	183.3
[M+Na-2H]-	175.07405	137.4
[M]+	154.09883	129.9
[M]-	154.09993	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe