CID 586191

4,5-heptadien-2-one, 3,3,6-trimethyl-

Structural Information

Molecular Formula
C10H16O
SMILES
CC(=C=CC(C)(C)C(=O)C)C
InChI
InChI=1S/C10H16O/c1-8(2)6-7-10(4,5)9(3)11/h7H,1-5H3
InChIKey
MMLSXKDAXYUEEL-UHFFFAOYSA-N
Compound name
3,3,6-trimethylhepta-4,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.12740 134.4
[M+Na]+ 175.10934 141.2
[M-H]- 151.11284 134.8
[M+NH4]+ 170.15394 155.9
[M+K]+ 191.08328 139.9
[M+H-H2O]+ 135.11738 130.7
[M+HCOO]- 197.11832 154.4
[M+CH3COO]- 211.13397 179.1
[M+Na-2H]- 173.09479 137.9
[M]+ 152.11957 134.7
[M]- 152.12067 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.