CID 979622

315237-24-2

Structural Information

Molecular Formula
C18H21BrO6
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)OC(C)(C)C)Br)C
InChI
InChI=1S/C18H21BrO6/c1-6-22-17(21)16-10(2)24-13-8-12(19)14(7-11(13)16)23-9-15(20)25-18(3,4)5/h7-8H,6,9H2,1-5H3
InChIKey
OXPQDUXJHDHIQV-UHFFFAOYSA-N
Compound name
ethyl 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

0
References

0
Patents

412.05215 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05943 189.5
[M+Na]+ 435.04137 201.3
[M-H]- 411.04487 197.8
[M+NH4]+ 430.08597 206.1
[M+K]+ 451.01531 192.9
[M+H-H2O]+ 395.04941 189.3
[M+HCOO]- 457.05035 207.4
[M+CH3COO]- 471.06600 219.0
[M+Na-2H]- 433.02682 192.4
[M]+ 412.05160 218.4
[M]- 412.05270 218.4
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.