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]+ 401.03828 189.0
[M+Na]+ 423.02022 201.3
[M-H]- 399.02372 200.2
[M+NH4]+ 418.06482 205.7
[M+K]+ 438.99416 190.7
[M+H-H2O]+ 383.02826 187.9
[M+HCOO]- 445.02920 209.8
[M+CH3COO]- 459.04485 216.1
[M+Na-2H]- 421.00567 192.3
[M]+ 400.03045 214.7
[M]- 400.03155 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.