CID 112203

2-oxabicyclo(2.2.2)octan-6-one, 1,3,3-trimethyl-, (1r,4s)-

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1(C2CCC(O1)(C(=O)C2)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
InChIKey
CCBAAZXPXFYPBE-UHFFFAOYSA-N
Compound name
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

25
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 136.5
[M+Na]+ 191.10426 147.3
[M+NH4]+ 186.14886 150.2
[M+K]+ 207.07820 137.1
[M-H]- 167.10776 136.3
[M+Na-2H]- 189.08971 137.1
[M]+ 168.11449 138.3
[M]- 168.11559 138.3
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