CID 18993716

Ethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

CCOC(=O)C1=C(SC(=C1C)C)Br

InChI

InChI=1S/C9H11BrO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4H2,1-3H3

InChIKey

LBKTXLZVYNVTPR-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 261.9663 Da
Monoisotopic Mass: 3.6
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]+	262.97358	143.3
[M+Na]+	284.95552	157.2
[M-H]-	260.95902	150.9
[M+NH4]+	280.00012	167.0
[M+K]+	300.92946	146.3
[M+H-H2O]+	244.96356	144.3
[M+HCOO]-	306.96450	160.8
[M+CH3COO]-	320.98015	191.9
[M+Na-2H]-	282.94097	144.9
[M]+	261.96575	167.1
[M]-	261.96685	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe