CID 2736824

Methyl 4-bromo-3-methoxythiophene-2-carboxylate

Structural Information

Molecular Formula

C₇H₇BrO₃S

SMILES

COC1=C(SC=C1Br)C(=O)OC

InChI

InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3

InChIKey

AAUKODCGPDBXCN-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-methoxythiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 249.92993 Da
Monoisotopic Mass: 2.5
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]+	250.93721	138.2
[M+Na]+	272.91915	152.0
[M-H]-	248.92265	145.7
[M+NH4]+	267.96375	162.0
[M+K]+	288.89309	142.0
[M+H-H2O]+	232.92719	139.2
[M+HCOO]-	294.92813	156.6
[M+CH3COO]-	308.94378	187.1
[M+Na-2H]-	270.90460	141.5
[M]+	249.92938	162.3
[M]-	249.93048	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe