CID 56606642

94608-85-2

Structural Information

Molecular Formula
C15H26O
SMILES
CCCC(=O)C=CC1C(CCCC1(C)C)C
InChI
InChI=1S/C15H26O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h9-10,12,14H,5-8,11H2,1-4H3
InChIKey
DFKHQLOANKRDRK-UHFFFAOYSA-N
Compound name
1-(2,2,6-trimethylcyclohexyl)hex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

222.19836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 154.4
[M+Na]+ 245.187578 159.4
[M-H]- 221.191084 157.1
[M+NH4]+ 240.232183 175.1
[M+K]+ 261.161518 156.9
[M+H-H2O]+ 205.195620 149.6
[M+HCOO]- 267.196561 172.3
[M+CH3COO]- 281.212211 192.9
[M+Na-2H]- 243.173026 155.2
[M]+ 222.19781142 152.6
[M]- 222.19890858 152.6
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