CID 979603

315237-23-1

Structural Information

Molecular Formula
C19H23BrO6
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)OC(C)(C)C)C(=O)OC(C)C
InChI
InChI=1S/C19H23BrO6/c1-10(2)24-18(22)17-11(3)25-14-8-13(20)15(7-12(14)17)23-9-16(21)26-19(4,5)6/h7-8,10H,9H2,1-6H3
InChIKey
XVFDTMUWVJHSRV-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

426.0678 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.07508 193.9
[M+Na]+ 449.05702 204.9
[M-H]- 425.06052 202.1
[M+NH4]+ 444.10162 209.9
[M+K]+ 465.03096 196.9
[M+H-H2O]+ 409.06506 193.7
[M+HCOO]- 471.06600 210.6
[M+CH3COO]- 485.08165 222.6
[M+Na-2H]- 447.04247 195.3
[M]+ 426.06725 222.5
[M]- 426.06835 222.5
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.