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
2
Annotation Hits

5
References

6
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

patents stripe