CID 5281052

Kava

Structural Information

Molecular Formula
C14H16O3
SMILES
COC1=CC(=O)OC(C1)/C=C/C2=CCCC=C2
InChI
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+
InChIKey
OMNGEVNATYFZGG-BQYQJAHWSA-N
Compound name
2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

0
Patents

232.10994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 151.3
[M+Na]+ 255.09916 157.4
[M-H]- 231.10266 158.1
[M+NH4]+ 250.14376 167.7
[M+K]+ 271.07310 155.6
[M+H-H2O]+ 215.10720 144.1
[M+HCOO]- 277.10814 171.6
[M+CH3COO]- 291.12379 189.2
[M+Na-2H]- 253.08461 156.0
[M]+ 232.10939 150.4
[M]- 232.11049 150.4
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.