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

19
Patents

168.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 135.9
[M+Na]+ 191.10426 143.1
[M-H]- 167.10776 134.2
[M+NH4]+ 186.14886 163.8
[M+K]+ 207.07820 142.2
[M+H-H2O]+ 151.11230 131.8
[M+HCOO]- 213.11324 147.1
[M+CH3COO]- 227.12889 148.1
[M+Na-2H]- 189.08971 148.7
[M]+ 168.11449 139.1
[M]- 168.11559 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe