CID 106828

6-methyl-4-(2-methyl-1-propenyl)oct-5-en-2-one

Structural Information

Molecular Formula
C13H22O
SMILES
CCC(=CC(CC(=O)C)C=C(C)C)C
InChI
InChI=1S/C13H22O/c1-6-11(4)8-13(7-10(2)3)9-12(5)14/h7-8,13H,6,9H2,1-5H3
InChIKey
MMLUMKGUBDXUCC-UHFFFAOYSA-N
Compound name
6-methyl-4-(2-methylprop-1-enyl)oct-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

194.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 149.7
[M+Na]+ 217.156288 154.4
[M-H]- 193.159794 149.4
[M+NH4]+ 212.200893 169.3
[M+K]+ 233.130228 152.8
[M+H-H2O]+ 177.164330 144.9
[M+HCOO]- 239.165271 168.2
[M+CH3COO]- 253.180921 189.7
[M+Na-2H]- 215.141736 148.3
[M]+ 194.16652142 150.3
[M]- 194.16761858 150.3
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.