CID 111416

68901-22-4

Structural Information

Molecular Formula
C17H28O
SMILES
CC1CC(CCC1=O)CC2C3CCC(C3)C2(C)C
InChI
InChI=1S/C17H28O/c1-11-8-12(4-7-16(11)18)9-15-13-5-6-14(10-13)17(15,2)3/h11-15H,4-10H2,1-3H3
InChIKey
TUCJTYGBRWODLS-UHFFFAOYSA-N
Compound name
4-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

52
Patents

248.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.221296 163.7
[M+Na]+ 271.203238 169.5
[M-H]- 247.206744 169.0
[M+NH4]+ 266.247843 188.5
[M+K]+ 287.177178 165.2
[M+H-H2O]+ 231.211280 159.2
[M+HCOO]- 293.212221 179.8
[M+CH3COO]- 307.227871 197.4
[M+Na-2H]- 269.188686 161.4
[M]+ 248.21347142 159.9
[M]- 248.21456858 159.9
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