CID 567514

52417-17-1

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

CC1C(C2(CCCCC2)OC1=O)C(=O)O

InChI

InChI=1S/C11H16O4/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h7-8H,2-6H2,1H3,(H,12,13)

InChIKey

KQQVCWVGEDINRY-UHFFFAOYSA-N

Compound name

3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.10486 Da
Monoisotopic Mass: 1.6
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]+	213.112136	145.5
[M+Na]+	235.094078	151.4
[M-H]-	211.097584	150.1
[M+NH4]+	230.138683	166.2
[M+K]+	251.068018	150.8
[M+H-H2O]+	195.102120	141.2
[M+HCOO]-	257.103061	162.1
[M+CH3COO]-	271.118711	181.9
[M+Na-2H]-	233.079526	147.8
[M]+	212.10431142	141.5
[M]-	212.10540858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe