CID 979519

315237-17-3

Structural Information

Molecular Formula
C22H21BrO6
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)OCC3=CC=CC=C3)C(=O)OC(C)C
InChI
InChI=1S/C22H21BrO6/c1-13(2)28-22(25)21-14(3)29-18-10-17(23)19(9-16(18)21)26-12-20(24)27-11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKey
SKIRPCWIYNQKCB-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.05215 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05943 203.4
[M+Na]+ 483.04137 213.4
[M-H]- 459.04487 214.3
[M+NH4]+ 478.08597 217.2
[M+K]+ 499.01531 205.0
[M+H-H2O]+ 443.04941 201.6
[M+HCOO]- 505.05035 221.8
[M+CH3COO]- 519.06600 227.3
[M+Na-2H]- 481.02682 203.8
[M]+ 460.05160 231.0
[M]- 460.05270 231.0
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.