CID 110787

4-(2,2,6-trimethylcyclohexyl)-2-butanone

Structural Information

Molecular Formula
C13H24O
SMILES
CC1CCCC(C1CCC(=O)C)(C)C
InChI
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3
InChIKey
PQCDGQHNORPNBR-UHFFFAOYSA-N
Compound name
4-(2,2,6-trimethylcyclohexyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

196.18271 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 148.7
[M+Na]+ 219.17193 159.3
[M+NH4]+ 214.21653 158.7
[M+K]+ 235.14587 150.9
[M-H]- 195.17543 150.7
[M+Na-2H]- 217.15738 154.1
[M]+ 196.18216 150.9
[M]- 196.18326 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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