CID 10438

2,6-dimethyl-2,5-heptadien-4-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC(=CC(=O)C=C(C)C)C
InChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
InChIKey
MTZWHHIREPJPTG-UHFFFAOYSA-N
Compound name
2,6-dimethylhepta-2,5-dien-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

136
References

10070
Patents

138.10446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 131.2
[M+Na]+ 161.093678 137.6
[M-H]- 137.097184 131.5
[M+NH4]+ 156.138283 153.1
[M+K]+ 177.067618 136.7
[M+H-H2O]+ 121.101720 127.0
[M+HCOO]- 183.102661 152.0
[M+CH3COO]- 197.118311 176.7
[M+Na-2H]- 159.079126 133.2
[M]+ 138.10391142 130.9
[M]- 138.10500858 130.9
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

patents stripe