CID 137876

1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

Structural Information

Molecular Formula
C11H16O2
SMILES
CC1(C2CCC1(C(=O)CC2=O)C)C
InChI
InChI=1S/C11H16O2/c1-10(2)7-4-5-11(10,3)9(13)6-8(7)12/h7H,4-6H2,1-3H3
InChIKey
ZTIUZVPQAUZNLG-UHFFFAOYSA-N
Compound name
1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

54
Patents

180.11504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 136.8
[M+Na]+ 203.10426 146.3
[M-H]- 179.10776 140.2
[M+NH4]+ 198.14886 164.8
[M+K]+ 219.07820 143.8
[M+H-H2O]+ 163.11230 134.0
[M+HCOO]- 225.11324 156.0
[M+CH3COO]- 239.12889 182.5
[M+Na-2H]- 201.08971 142.4
[M]+ 180.11449 136.4
[M]- 180.11559 136.4
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