CID 1738103

Cis-2-methyl-4-(1,1,2-trimethylpropyl)cyclohexanone

Structural Information

Molecular Formula
C13H24O
SMILES
C[C@@H]1C[C@@H](CCC1=O)C(C)(C)C(C)C
InChI
InChI=1S/C13H24O/c1-9(2)13(4,5)11-6-7-12(14)10(3)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
InChIKey
FPDCOXAYRBJKJJ-GHMZBOCLSA-N
Compound name
trans-(2R,4R)-4-(2,3-dimethylbutan-2-yl)-2-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.18271 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.189986 146.9
[M+Na]+ 219.171928 151.9
[M-H]- 195.175434 149.9
[M+NH4]+ 214.216533 166.8
[M+K]+ 235.145868 150.7
[M+H-H2O]+ 179.179970 142.1
[M+HCOO]- 241.180911 163.7
[M+CH3COO]- 255.196561 189.2
[M+Na-2H]- 217.157376 148.3
[M]+ 196.18216142 144.4
[M]- 196.18325858 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

No patent data available for this compound.