CID 979559

Methyl 6-bromo-5-[(2,5-dimethylphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula

C₂₀H₁₉BrO₄

SMILES

CC1=CC(=C(C=C1)C)COC2=C(C=C3C(=C2)C(=C(O3)C)C(=O)OC)Br

InChI

InChI=1S/C20H19BrO4/c1-11-5-6-12(2)14(7-11)10-24-18-8-15-17(9-16(18)21)25-13(3)19(15)20(22)23-4/h5-9H,10H2,1-4H3

InChIKey

FQYUHDNVHFKREO-UHFFFAOYSA-N

Compound name

methyl 6-bromo-5-[(2,5-dimethylphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 402.04666 Da
Monoisotopic Mass: 5.5
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]+	403.053936	189.2
[M+Na]+	425.035878	202.8
[M-H]-	401.039384	201.1
[M+NH4]+	420.080483	206.4
[M+K]+	441.009818	192.8
[M+H-H2O]+	385.043920	188.2
[M+HCOO]-	447.044861	209.7
[M+CH3COO]-	461.060511	219.8
[M+Na-2H]-	423.021326	191.3
[M]+	402.04611142	216.3
[M]-	402.04720858	216.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.