CID 2891532

Ethyl 6-bromo-5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C21H19BrO6
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(C)C(=O)OC)Br)C3=CC=CC=C3
InChI
InChI=1S/C21H19BrO6/c1-4-26-21(24)18-14-10-17(27-12(2)20(23)25-3)15(22)11-16(14)28-19(18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3
InChIKey
ZHTISFPMDYKZOX-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(1-methoxy-1-oxopropan-2-yl)oxy-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.0365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04378 198.7
[M+Na]+ 469.02572 209.1
[M-H]- 445.02922 209.7
[M+NH4]+ 464.07032 213.0
[M+K]+ 484.99966 200.8
[M+H-H2O]+ 429.03376 197.1
[M+HCOO]- 491.03470 217.3
[M+CH3COO]- 505.05035 224.6
[M+Na-2H]- 467.01117 199.6
[M]+ 446.03595 226.0
[M]- 446.03705 226.0
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.