CID 6857346

6-oxocineole

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C[C@@]12CC[C@@H](CC1=O)C(O2)(C)C

InChI

InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

InChIKey

CCBAAZXPXFYPBE-OIBJUYFYSA-N

Compound name

(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 34
Patents: 168.11504 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]+	169.122316	135.9
[M+Na]+	191.104258	143.1
[M-H]-	167.107764	134.2
[M+NH4]+	186.148863	163.8
[M+K]+	207.078198	142.2
[M+H-H2O]+	151.112300	131.8
[M+HCOO]-	213.113241	147.1
[M+CH3COO]-	227.128891	148.1
[M+Na-2H]-	189.089706	148.7
[M]+	168.11449142	139.1
[M]-	168.11558858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe