CID 14817293

Dtxsid401019602

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC(C)CC1CC(CCO1)(C)OC(=O)C

InChI

InChI=1S/C12H22O3/c1-9(2)7-11-8-12(4,5-6-14-11)15-10(3)13/h9,11H,5-8H2,1-4H3

InChIKey

GBBKVBKUYQKEFL-UHFFFAOYSA-N

Compound name

[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 214.15689 Da
Monoisotopic Mass: 2.5
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]+	215.16417	150.0
[M+Na]+	237.14611	154.8
[M-H]-	213.14961	153.5
[M+NH4]+	232.19071	169.4
[M+K]+	253.12005	156.0
[M+H-H2O]+	197.15415	145.1
[M+HCOO]-	259.15509	167.2
[M+CH3COO]-	273.17074	188.4
[M+Na-2H]-	235.13156	152.9
[M]+	214.15634	150.4
[M]-	214.15744	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe