CID 628528

7,3',4'-trimethoxyisoflavone

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3
InChIKey
UKWLNMIPRJLYGH-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

16
Patents

312.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 168.9
[M+Na]+ 335.08898 179.6
[M-H]- 311.09248 178.4
[M+NH4]+ 330.13358 183.8
[M+K]+ 351.06292 178.1
[M+H-H2O]+ 295.09702 160.4
[M+HCOO]- 357.09796 191.8
[M+CH3COO]- 371.11361 207.5
[M+Na-2H]- 333.07443 175.2
[M]+ 312.09921 177.1
[M]- 312.10031 177.1
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