CID 820695

Methyl 4,5-dibromothiophene-3-carboxylate

Structural Information

Molecular Formula

C₆H₄Br₂O₂S

SMILES

COC(=O)C1=CSC(=C1Br)Br

InChI

InChI=1S/C6H4Br2O2S/c1-10-6(9)3-2-11-5(8)4(3)7/h2H,1H3

InChIKey

VMUWJHBYVBQAQG-UHFFFAOYSA-N

Compound name

methyl 4,5-dibromothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.8299 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]+	298.83718	130.9
[M+Na]+	320.81912	144.5
[M-H]-	296.82262	138.9
[M+NH4]+	315.86372	152.7
[M+K]+	336.79306	129.3
[M+H-H2O]+	280.82716	139.8
[M+HCOO]-	342.82810	144.9
[M+CH3COO]-	356.84375	200.3
[M+Na-2H]-	318.80457	135.7
[M]+	297.82935	168.0
[M]-	297.83045	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe