CID 81003885

3-methyl-3-(oxan-4-yl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C)(CC(=O)O)C1CCOCC1

InChI

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

InChIKey

RLMCLQQMCDWSJS-UHFFFAOYSA-N

Compound name

3-methyl-3-(oxan-4-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 1.5
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	142.1
[M+Na]+	209.114818	146.0
[M-H]-	185.118324	144.0
[M+NH4]+	204.159423	159.6
[M+K]+	225.088758	146.4
[M+H-H2O]+	169.122860	137.1
[M+HCOO]-	231.123801	157.9
[M+CH3COO]-	245.139451	179.2
[M+Na-2H]-	207.100266	147.0
[M]+	186.12505142	139.4
[M]-	186.12614858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.