CID 1584662

Methyl 6-bromo-2-methyl-5-{[(2e)-3-phenylprop-2-en-1-yl]oxy}-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C20H17BrO4
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OC/C=C/C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C20H17BrO4/c1-13-19(20(22)23-2)15-11-18(16(21)12-17(15)25-13)24-10-6-9-14-7-4-3-5-8-14/h3-9,11-12H,10H2,1-2H3/b9-6+
InChIKey
GITVSUBXPWBTLK-RMKNXTFCSA-N
Compound name
methyl 6-bromo-2-methyl-5-[(E)-3-phenylprop-2-enoxy]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.031 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.038276 189.0
[M+Na]+ 423.020218 201.3
[M-H]- 399.023724 200.2
[M+NH4]+ 418.064823 205.7
[M+K]+ 438.994158 190.7
[M+H-H2O]+ 383.028260 187.9
[M+HCOO]- 445.029201 209.8
[M+CH3COO]- 459.044851 216.1
[M+Na-2H]- 421.005666 192.3
[M]+ 400.03045142 214.7
[M]- 400.03154858 214.7
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.