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

206
Patents

208.18271 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.189986 148.1
[M+Na]+ 231.171928 154.5
[M-H]- 207.175434 151.5
[M+NH4]+ 226.216533 169.8
[M+K]+ 247.145868 152.3
[M+H-H2O]+ 191.179970 143.9
[M+HCOO]- 253.180911 166.4
[M+CH3COO]- 267.196561 191.0
[M+Na-2H]- 229.157376 149.0
[M]+ 208.18216142 146.4
[M]- 208.18325858 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