CID 3085619

2,6-dimethyl-4-(3-methylbutyl)cyclohexanone

Structural Information

Molecular Formula
C13H24O
SMILES
C[C@@H]1CC(C[C@H](C1=O)C)CCC(C)C
InChI
InChI=1S/C13H24O/c1-9(2)5-6-12-7-10(3)13(14)11(4)8-12/h9-12H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKey
NAQRGRASVQCNKC-GHMZBOCLSA-N
Compound name
(2R,6R)-2,6-dimethyl-4-(3-methylbutyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 147.3
[M+Na]+ 219.17193 152.8
[M-H]- 195.17543 150.4
[M+NH4]+ 214.21653 167.4
[M+K]+ 235.14587 151.1
[M+H-H2O]+ 179.17997 142.1
[M+HCOO]- 241.18091 165.6
[M+CH3COO]- 255.19656 190.0
[M+Na-2H]- 217.15738 147.3
[M]+ 196.18216 145.7
[M]- 196.18326 145.7
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