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]+ 181.158686 140.5
[M+Na]+ 203.140628 147.5
[M-H]- 179.144134 143.3
[M+NH4]+ 198.185233 166.5
[M+K]+ 219.114568 145.3
[M+H-H2O]+ 163.148670 136.3
[M+HCOO]- 225.149611 156.8
[M+CH3COO]- 239.165261 183.6
[M+Na-2H]- 201.126076 147.1
[M]+ 180.15086142 137.1
[M]- 180.15195858 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.