CID 12003251

3-hydroxy-3-methyl-2,4-nonanedione

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCCC(=O)C(C)(C(=O)C)O

InChI

InChI=1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3

InChIKey

LWAGDIOTWITDPB-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methylnonane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 17
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]+	187.13288	143.4
[M+Na]+	209.11482	149.1
[M-H]-	185.11832	142.1
[M+NH4]+	204.15942	162.6
[M+K]+	225.08876	148.5
[M+H-H2O]+	169.12286	139.2
[M+HCOO]-	231.12380	162.0
[M+CH3COO]-	245.13945	182.7
[M+Na-2H]-	207.10027	146.2
[M]+	186.12505	145.5
[M]-	186.12615	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe