CID 101417753

Annuionone b

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(=O)/C=C/C1C2(CC(=O)CC1(OC2)C)C
InChI
InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+
InChIKey
LYMNQFZEIGCRGT-SNAWJCMRSA-N
Compound name
1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

222.1256 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 148.2
[M+Na]+ 245.11482 156.0
[M-H]- 221.11832 151.6
[M+NH4]+ 240.15942 172.8
[M+K]+ 261.08876 154.5
[M+H-H2O]+ 205.12286 145.1
[M+HCOO]- 267.12380 165.2
[M+CH3COO]- 281.13945 188.8
[M+Na-2H]- 243.10027 153.2
[M]+ 222.12505 148.9
[M]- 222.12615 148.9
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

No patent data available for this compound.