CID 175002

2-acetoxy-1,8-cineole

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CC(=O)OC1CC2CCC1(OC2(C)C)C

InChI

InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3

InChIKey

XRKZFZWIYZDOQO-UHFFFAOYSA-N

Compound name

(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 18
Patents: 212.14125 Da
Monoisotopic Mass: 1.8
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]+	213.14853	149.0
[M+Na]+	235.13047	154.9
[M-H]-	211.13397	146.8
[M+NH4]+	230.17507	175.1
[M+K]+	251.10441	154.7
[M+H-H2O]+	195.13851	144.8
[M+HCOO]-	257.13945	158.5
[M+CH3COO]-	271.15510	192.6
[M+Na-2H]-	233.11592	159.8
[M]+	212.14070	153.6
[M]-	212.14180	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe