CID 979495

Propan-2-yl 6-bromo-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C22H21BrO6
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)C3=CC=C(C=C3)OC)C(=O)OC(C)C
InChI
InChI=1S/C22H21BrO6/c1-12(2)28-22(25)21-13(3)29-19-10-17(23)20(9-16(19)21)27-11-18(24)14-5-7-15(26-4)8-6-14/h5-10,12H,11H2,1-4H3
InChIKey
DTHIFZQZSALFCC-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

460.05215 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05943 202.5
[M+Na]+ 483.04137 213.2
[M-H]- 459.04487 213.7
[M+NH4]+ 478.08597 216.5
[M+K]+ 499.01531 204.8
[M+H-H2O]+ 443.04941 200.8
[M+HCOO]- 505.05035 220.8
[M+CH3COO]- 519.06600 229.1
[M+Na-2H]- 481.02682 202.3
[M]+ 460.05160 230.6
[M]- 460.05270 230.6
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.