CID 57483300

131766-73-9

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCC1CC(CCO1)(C)OC(=O)C

InChI

InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3

InChIKey

GURYYNWDVKXZAT-UHFFFAOYSA-N

Compound name

(4-methyl-2-propyloxan-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 173
Patents: 200.14125 Da
Monoisotopic Mass: 2.0
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]+	201.148526	145.4
[M+Na]+	223.130468	150.8
[M-H]-	199.133974	149.0
[M+NH4]+	218.175073	165.4
[M+K]+	239.104408	151.8
[M+H-H2O]+	183.138510	140.5
[M+HCOO]-	245.139451	163.9
[M+CH3COO]-	259.155101	184.5
[M+Na-2H]-	221.115916	150.0
[M]+	200.14070142	146.0
[M]-	200.14179858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe