CID 68346

Artemisia ketone

Structural Information

Molecular Formula
C10H16O
SMILES
CC(=CC(=O)C(C)(C)C=C)C
InChI
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
InChIKey
OTYVBQZXUNBRTK-UHFFFAOYSA-N
Compound name
3,3,6-trimethylhepta-1,5-dien-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

770
Patents

152.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.12740 134.2
[M+Na]+ 175.10934 140.9
[M-H]- 151.11284 134.6
[M+NH4]+ 170.15394 155.7
[M+K]+ 191.08328 139.7
[M+H-H2O]+ 135.11738 130.5
[M+HCOO]- 197.11832 154.2
[M+CH3COO]- 211.13397 179.8
[M+Na-2H]- 173.09479 137.7
[M]+ 152.11957 134.6
[M]- 152.12067 134.6
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