CID 79645

5505-84-0

Structural Information

Molecular Formula
C13H24O
SMILES
CC1CCC(CC1)C(C)(C)CC(=O)C
InChI
InChI=1S/C13H24O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h10,12H,5-9H2,1-4H3
InChIKey
FIHXKZYLIWLRND-UHFFFAOYSA-N
Compound name
4-methyl-4-(4-methylcyclohexyl)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

196.18271 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 148.1
[M+Na]+ 219.17193 152.2
[M-H]- 195.17543 150.7
[M+NH4]+ 214.21653 167.7
[M+K]+ 235.14587 150.9
[M+H-H2O]+ 179.17997 143.0
[M+HCOO]- 241.18091 164.9
[M+CH3COO]- 255.19656 188.0
[M+Na-2H]- 217.15738 150.2
[M]+ 196.18216 145.3
[M]- 196.18326 145.3
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.