CID 1576806

Ethyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-phenyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C23H23BrO5
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)C(C)(C)C)Br)C3=CC=CC=C3
InChI
InChI=1S/C23H23BrO5/c1-5-27-22(26)20-15-11-18(28-13-19(25)23(2,3)4)16(24)12-17(15)29-21(20)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKey
FTZSEDLUXADKCB-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.07288 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08016 205.9
[M+Na]+ 481.06210 216.5
[M-H]- 457.06560 216.9
[M+NH4]+ 476.10670 220.1
[M+K]+ 497.03604 207.1
[M+H-H2O]+ 441.07014 204.7
[M+HCOO]- 503.07108 223.2
[M+CH3COO]- 517.08673 227.6
[M+Na-2H]- 479.04755 207.7
[M]+ 458.07233 232.7
[M]- 458.07343 232.7
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.