CID 979389

Methyl 5-(benzyloxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula

C₁₈H₁₅BrO₄

SMILES

CC1=C(C2=CC(=C(C=C2O1)Br)OCC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C18H15BrO4/c1-11-17(18(20)21-2)13-8-16(14(19)9-15(13)23-11)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3

InChIKey

OSYKUTAOBAOWRQ-UHFFFAOYSA-N

Compound name

methyl 6-bromo-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 374.01538 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	375.022656	180.7
[M+Na]+	397.004598	193.5
[M-H]-	373.008104	192.2
[M+NH4]+	392.049203	198.5
[M+K]+	412.978538	183.9
[M+H-H2O]+	357.012640	179.9
[M+HCOO]-	419.013581	202.0
[M+CH3COO]-	433.029231	211.9
[M+Na-2H]-	394.990046	185.1
[M]+	374.01483142	206.5
[M]-	374.01592858	206.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.