CID 442583

5,6,7-trimethoxyflavone

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC
InChI
InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey
HJNJAUYFFFOFBW-UHFFFAOYSA-N
Compound name
5,6,7-trimethoxy-2-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

68
Patents

312.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.107036 168.9
[M+Na]+ 335.088978 179.6
[M-H]- 311.092484 178.4
[M+NH4]+ 330.133583 183.8
[M+K]+ 351.062918 178.1
[M+H-H2O]+ 295.097020 160.4
[M+HCOO]- 357.097961 191.8
[M+CH3COO]- 371.113611 207.5
[M+Na-2H]- 333.074426 175.2
[M]+ 312.09921142 177.1
[M]- 312.10030858 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