CID 64138036

5-methyl-6-oxaspiro[2.5]octane-1-carboxylic acid

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1CC2(CCO1)CC2C(=O)O

InChI

InChI=1S/C9H14O3/c1-6-4-9(2-3-12-6)5-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)

InChIKey

DOXNJAUSMFCCSE-UHFFFAOYSA-N

Compound name

5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0943 Da
Monoisotopic Mass: 0.8
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]+	171.101576	136.3
[M+Na]+	193.083518	144.6
[M-H]-	169.087024	142.3
[M+NH4]+	188.128123	152.3
[M+K]+	209.057458	144.5
[M+H-H2O]+	153.091560	131.5
[M+HCOO]-	215.092501	153.8
[M+CH3COO]-	229.108151	179.0
[M+Na-2H]-	191.068966	142.4
[M]+	170.09375142	136.7
[M]-	170.09484858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.