CID 472318

Chembl140319

Structural Information

Molecular Formula
C21H15NO3
SMILES
C1=CC=C(C=C1)CC2=CC(=CC=C2)C(=O)C3=C(C4=C(O3)C=CC=N4)O
InChI
InChI=1S/C21H15NO3/c23-19(21-20(24)18-17(25-21)10-5-11-22-18)16-9-4-8-15(13-16)12-14-6-2-1-3-7-14/h1-11,13,24H,12H2
InChIKey
BVIXQISADMBONX-UHFFFAOYSA-N
Compound name
(3-benzylphenyl)-(3-hydroxyfuro[3,2-b]pyridin-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.1052 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11248 176.3
[M+Na]+ 352.09442 185.5
[M-H]- 328.09792 185.9
[M+NH4]+ 347.13902 189.1
[M+K]+ 368.06836 180.6
[M+H-H2O]+ 312.10246 167.2
[M+HCOO]- 374.10340 197.4
[M+CH3COO]- 388.11905 187.9
[M+Na-2H]- 350.07987 180.8
[M]+ 329.10465 179.3
[M]- 329.10575 179.3
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

No patent data available for this compound.