CID 53426539

Dtxsid201004805

Structural Information

Molecular Formula
C16H26O
SMILES
CC1CC2C(CC1CC2C(C)C)C=CC(=O)C
InChI
InChI=1S/C16H26O/c1-10(2)15-9-14-8-13(6-5-12(4)17)16(15)7-11(14)3/h5-6,10-11,13-16H,7-9H2,1-4H3
InChIKey
RECXHCCZEUDJOW-UHFFFAOYSA-N
Compound name
4-(5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.205636 161.4
[M+Na]+ 257.187578 164.1
[M-H]- 233.191084 157.5
[M+NH4]+ 252.232183 183.9
[M+K]+ 273.161518 160.9
[M+H-H2O]+ 217.195620 157.1
[M+HCOO]- 279.196561 169.3
[M+CH3COO]- 293.212211 202.2
[M+Na-2H]- 255.173026 165.0
[M]+ 234.19781142 161.9
[M]- 234.19890858 161.9
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.