CID 85238771

1,5,7-trimethylbicyclo[3.3.1]nonan-3-one

Structural Information

Molecular Formula
C12H20O
SMILES
CC1CC2(CC(=O)CC(C1)(C2)C)C
InChI
InChI=1S/C12H20O/c1-9-4-11(2)6-10(13)7-12(3,5-9)8-11/h9H,4-8H2,1-3H3
InChIKey
ZFZWQPRCPYAFHS-UHFFFAOYSA-N
Compound name
1,5,7-trimethylbicyclo[3.3.1]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 140.5
[M+Na]+ 203.14063 147.5
[M-H]- 179.14413 143.3
[M+NH4]+ 198.18523 166.5
[M+K]+ 219.11457 145.3
[M+H-H2O]+ 163.14867 136.3
[M+HCOO]- 225.14961 156.8
[M+CH3COO]- 239.16526 183.6
[M+Na-2H]- 201.12608 147.1
[M]+ 180.15086 137.1
[M]- 180.15196 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.