CID 4280080

315237-14-0

Structural Information

Molecular Formula
C18H21BrO6
SMILES
CCOC(=O)C(C)OC1=C(C=C2C(=C1)C(=C(O2)C)C(=O)OC(C)C)Br
InChI
InChI=1S/C18H21BrO6/c1-6-22-17(20)11(5)25-15-7-12-14(8-13(15)19)24-10(4)16(12)18(21)23-9(2)3/h7-9,11H,6H2,1-5H3
InChIKey
XIJDGWXKDXCKDM-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-5-(1-ethoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

412.05215 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05943 189.4
[M+Na]+ 435.04137 200.2
[M-H]- 411.04487 197.5
[M+NH4]+ 430.08597 205.6
[M+K]+ 451.01531 192.3
[M+H-H2O]+ 395.04941 188.7
[M+HCOO]- 457.05035 206.9
[M+CH3COO]- 471.06600 220.9
[M+Na-2H]- 433.02682 189.0
[M]+ 412.05160 217.6
[M]- 412.05270 217.6
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.