CID 259632

Ononetin

Structural Information

Molecular Formula
C15H14O4
SMILES
COC1=CC=C(C=C1)CC(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
InChIKey
XHBZOAYMBBUURD-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

170
Patents

258.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.096476 156.2
[M+Na]+ 281.078418 164.0
[M-H]- 257.081924 160.9
[M+NH4]+ 276.123023 171.7
[M+K]+ 297.052358 160.5
[M+H-H2O]+ 241.086460 149.2
[M+HCOO]- 303.087401 177.3
[M+CH3COO]- 317.103051 191.8
[M+Na-2H]- 279.063866 159.5
[M]+ 258.08865142 157.6
[M]- 258.08974858 157.6
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