CID 979424

Ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-phenyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C19H16BrNO5
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)N)Br)C3=CC=CC=C3
InChI
InChI=1S/C19H16BrNO5/c1-2-24-19(23)17-12-8-15(25-10-16(21)22)13(20)9-14(12)26-18(17)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,21,22)
InChIKey
REJGATLHRCCKLU-UHFFFAOYSA-N
Compound name
ethyl 5-(2-amino-2-oxoethoxy)-6-bromo-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

417.02118 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.02846 191.4
[M+Na]+ 440.01040 202.2
[M-H]- 416.01390 202.0
[M+NH4]+ 435.05500 206.3
[M+K]+ 455.98434 192.4
[M+H-H2O]+ 400.01844 189.3
[M+HCOO]- 462.01938 211.8
[M+CH3COO]- 476.03503 221.2
[M+Na-2H]- 437.99585 193.7
[M]+ 417.02063 215.8
[M]- 417.02173 215.8
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.