CID 165997398

2386947-99-3

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

C1CC2(CCC1=O)CCC3(CC2)OCCO3

InChI

InChI=1S/C13H20O3/c14-11-1-3-12(4-2-11)5-7-13(8-6-12)15-9-10-16-13/h1-10H2

InChIKey

ZJEAKLAMQNDCKI-UHFFFAOYSA-N

Compound name

1,4-dioxadispiro[4.2.58.25]pentadecan-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.14125 Da
Monoisotopic Mass: 1.2
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]+	225.148526	151.4
[M+Na]+	247.130468	155.3
[M-H]-	223.133974	158.9
[M+NH4]+	242.175073	172.5
[M+K]+	263.104408	155.5
[M+H-H2O]+	207.138510	145.6
[M+HCOO]-	269.139451	165.6
[M+CH3COO]-	283.155101	162.8
[M+Na-2H]-	245.115916	156.5
[M]+	224.14070142	143.9
[M]-	224.14179858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe