CID 108532

61099-36-3

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CC(CCCC(C)(C)OC)C1CCC(=O)O1

InChI

InChI=1S/C13H24O3/c1-10(11-7-8-12(14)16-11)6-5-9-13(2,3)15-4/h10-11H,5-9H2,1-4H3

InChIKey

BZWMNDPUJKKIEE-UHFFFAOYSA-N

Compound name

5-(6-methoxy-6-methylheptan-2-yl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 228.17255 Da
Monoisotopic Mass: 2.6
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]+	229.17983	155.8
[M+Na]+	251.16177	160.8
[M-H]-	227.16527	159.2
[M+NH4]+	246.20637	174.5
[M+K]+	267.13571	161.2
[M+H-H2O]+	211.16981	150.9
[M+HCOO]-	273.17075	174.2
[M+CH3COO]-	287.18640	191.7
[M+Na-2H]-	249.14722	157.8
[M]+	228.17200	158.6
[M]-	228.17310	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe