CID 44265528

Chembl8958

Structural Information

Molecular Formula
C21H18BrNO4
SMILES
CN1CCC(=CC1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Br)O)O
InChI
InChI=1S/C21H18BrNO4/c1-23-8-6-12(7-9-23)19-15(24)10-16(25)20-17(26)11-18(27-21(19)20)13-4-2-3-5-14(13)22/h2-6,10-11,24-25H,7-9H2,1H3
InChIKey
PSTGYBOOBIPBAU-UHFFFAOYSA-N
Compound name
2-(2-bromophenyl)-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

2
References

0
Patents

427.04193 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.04921 195.0
[M+Na]+ 450.03115 206.0
[M-H]- 426.03465 205.0
[M+NH4]+ 445.07575 205.9
[M+K]+ 466.00509 194.5
[M+H-H2O]+ 410.03919 191.8
[M+HCOO]- 472.04013 208.1
[M+CH3COO]- 486.05578 206.0
[M+Na-2H]- 448.01660 197.8
[M]+ 427.04138 213.2
[M]- 427.04248 213.2
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

No patent data available for this compound.