CID 1185855

Ethyl 6-bromo-2-methyl-5-[(4-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C19H16BrNO6
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=C(C=C3)[N+](=O)[O-])Br)C
InChI
InChI=1S/C19H16BrNO6/c1-3-25-19(22)18-11(2)27-16-9-15(20)17(8-14(16)18)26-10-12-4-6-13(7-5-12)21(23)24/h4-9H,3,10H2,1-2H3
InChIKey
INPUCMHGDREAJH-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-2-methyl-5-[(4-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0161 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.02338 197.1
[M+Na]+ 456.00532 207.5
[M-H]- 432.00882 208.3
[M+NH4]+ 451.04992 211.3
[M+K]+ 471.97926 194.3
[M+H-H2O]+ 416.01336 199.1
[M+HCOO]- 478.01430 218.4
[M+CH3COO]- 492.02995 217.3
[M+Na-2H]- 453.99077 201.9
[M]+ 433.01555 222.4
[M]- 433.01665 222.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.