CID 33635

Isononanoic acid

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CC(C)CCCCCC(=O)O

InChI

InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChIKey

XZOYHFBNQHPJRQ-UHFFFAOYSA-N

Compound name

7-methyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 18412
Patents: 158.13068 Da
Monoisotopic Mass: 3.3
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]+	159.13796	137.7
[M+Na]+	181.11990	146.6
[M+NH4]+	176.16450	144.7
[M+K]+	197.09384	141.8
[M-H]-	157.12340	136.1
[M+Na-2H]-	179.10535	139.7
[M]+	158.13013	138.2
[M]-	158.13123	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe