CID 49771008

Schembl28848509

Structural Information

Molecular Formula
C21H18FNO4
SMILES
CN1CCC(=CC1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C21H18FNO4/c1-23-8-6-13(7-9-23)19-15(24)10-16(25)20-17(26)11-18(27-21(19)20)12-2-4-14(22)5-3-12/h2-6,10-11,24-25H,7-9H2,1H3
InChIKey
ZNQBWSLRCFKGBI-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

367.12198 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12926 187.4
[M+Na]+ 390.11120 197.1
[M-H]- 366.11470 194.3
[M+NH4]+ 385.15580 196.8
[M+K]+ 406.08514 191.7
[M+H-H2O]+ 350.11924 176.5
[M+HCOO]- 412.12018 201.8
[M+CH3COO]- 426.13583 197.1
[M+Na-2H]- 388.09665 189.1
[M]+ 367.12143 186.3
[M]- 367.12253 186.3
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