CID 106754

4-(5,5-dimethyl-3-cyclohexen-1-yl)-3-buten-2-one

Structural Information

Molecular Formula
C12H18O
SMILES
CC(=O)C=CC1CC=CC(C1)(C)C
InChI
InChI=1S/C12H18O/c1-10(13)6-7-11-5-4-8-12(2,3)9-11/h4,6-8,11H,5,9H2,1-3H3
InChIKey
XHVGJHYNZGHEFV-UHFFFAOYSA-N
Compound name
4-(5,5-dimethylcyclohex-3-en-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.3
[M+Na]+ 201.12499 146.7
[M-H]- 177.12849 143.6
[M+NH4]+ 196.16959 162.6
[M+K]+ 217.09893 144.6
[M+H-H2O]+ 161.13303 135.6
[M+HCOO]- 223.13397 160.7
[M+CH3COO]- 237.14962 182.2
[M+Na-2H]- 199.11044 144.3
[M]+ 178.13522 138.4
[M]- 178.13632 138.4
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

No patent data available for this compound.