CID 57144316

3-buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)-

Structural Information

Molecular Formula
C14H24O
SMILES
CC1CCC(C(C1C=CC(=O)C)(C)C)C
InChI
InChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-11,13H,6-7H2,1-5H3
InChIKey
ZNWOKRUGFTXKDK-UHFFFAOYSA-N
Compound name
4-(2,2,3,6-tetramethylcyclohexyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

225
Patents

208.18271 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.18999 148.1
[M+Na]+ 231.17193 154.5
[M-H]- 207.17543 151.5
[M+NH4]+ 226.21653 169.8
[M+K]+ 247.14587 152.3
[M+H-H2O]+ 191.17997 143.9
[M+HCOO]- 253.18091 166.4
[M+CH3COO]- 267.19656 191.0
[M+Na-2H]- 229.15738 149.0
[M]+ 208.18216 146.4
[M]- 208.18326 146.4
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

patents stripe