CID 57446842

7-isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC2C(CC1CC2=O)C(C)C
InChI
InChI=1S/C12H18O/c1-7(2)10-5-9-6-12(13)11(10)4-8(9)3/h4,7,9-11H,5-6H2,1-3H3
InChIKey
JGWYWWRNBCMLOE-UHFFFAOYSA-N
Compound name
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 142.2
[M+Na]+ 201.12499 147.7
[M-H]- 177.12849 139.5
[M+NH4]+ 196.16959 167.3
[M+K]+ 217.09893 145.4
[M+H-H2O]+ 161.13303 138.3
[M+HCOO]- 223.13397 153.9
[M+CH3COO]- 237.14962 190.6
[M+Na-2H]- 199.11044 150.2
[M]+ 178.13522 144.4
[M]- 178.13632 144.4
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

patents stripe