CID 853741

Methyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁BrO₄

SMILES

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

InChI

InChI=1S/C12H11BrO4/c1-6-11(12(14)16-3)7-4-10(15-2)8(13)5-9(7)17-6/h4-5H,1-3H3

InChIKey

CQRWHPRDSBHNKV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.98407 Da
Monoisotopic Mass: 3.2
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]+	298.991346	156.8
[M+Na]+	320.973288	171.4
[M-H]-	296.976794	165.9
[M+NH4]+	316.017893	178.2
[M+K]+	336.947228	162.6
[M+H-H2O]+	280.981330	157.4
[M+HCOO]-	342.982271	178.9
[M+CH3COO]-	356.997921	199.1
[M+Na-2H]-	318.958736	162.8
[M]+	297.98352142	183.2
[M]-	297.98461858	183.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe