CID 132543963

8-methyl-5-oxo-nonanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C)CCC(=O)CCCC(=O)O

InChI

InChI=1S/C10H18O3/c1-8(2)6-7-9(11)4-3-5-10(12)13/h8H,3-7H2,1-2H3,(H,12,13)

InChIKey

CVTYGALEXWGUJW-UHFFFAOYSA-N

Compound name

8-methyl-5-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.1256 Da
Monoisotopic Mass: 1.4
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]+	187.13288	144.6
[M+Na]+	209.11482	149.7
[M-H]-	185.11832	143.0
[M+NH4]+	204.15942	163.6
[M+K]+	225.08876	149.1
[M+H-H2O]+	169.12286	139.7
[M+HCOO]-	231.12380	163.8
[M+CH3COO]-	245.13945	183.3
[M+Na-2H]-	207.10027	145.3
[M]+	186.12505	146.6
[M]-	186.12615	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe