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

55
Patents

248.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.22130 163.7
[M+Na]+ 271.20324 169.5
[M-H]- 247.20674 169.0
[M+NH4]+ 266.24784 188.5
[M+K]+ 287.17718 165.2
[M+H-H2O]+ 231.21128 159.2
[M+HCOO]- 293.21222 179.8
[M+CH3COO]- 307.22787 197.4
[M+Na-2H]- 269.18869 161.4
[M]+ 248.21347 159.9
[M]- 248.21457 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