CID 227622

75656-45-0

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h7,9H,4-6H2,1-3H3,(H,12,13)

InChIKey

ZLKOMEDABHKFAC-UHFFFAOYSA-N

Compound name

6-oxo-3-propan-2-ylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.1256 Da
Monoisotopic Mass: 1.3
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]+	187.132876	144.4
[M+Na]+	209.114818	149.3
[M-H]-	185.118324	142.9
[M+NH4]+	204.159423	163.3
[M+K]+	225.088758	149.2
[M+H-H2O]+	169.122860	139.7
[M+HCOO]-	231.123801	162.6
[M+CH3COO]-	245.139451	184.2
[M+Na-2H]-	207.100266	143.9
[M]+	186.12505142	145.7
[M]-	186.12614858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe