CID 86716581

Schembl14246937

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

COC(=O)C1CCCC2(C1)CO2

InChI

InChI=1S/C9H14O3/c1-11-8(10)7-3-2-4-9(5-7)6-12-9/h7H,2-6H2,1H3

InChIKey

KJTNRGNMEVBCCO-UHFFFAOYSA-N

Compound name

methyl 1-oxaspiro[2.5]octane-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
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	138.1
[M+Na]+	193.083518	145.9
[M-H]-	169.087024	145.1
[M+NH4]+	188.128123	154.5
[M+K]+	209.057458	146.9
[M+H-H2O]+	153.091560	132.7
[M+HCOO]-	215.092501	157.0
[M+CH3COO]-	229.108151	179.7
[M+Na-2H]-	191.068966	145.0
[M]+	170.09375142	139.7
[M]-	170.09484858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe