CID 72183260

Ethyl 4,5-dibromothiophene-3-carboxylate

Structural Information

Molecular Formula

C₇H₆Br₂O₂S

SMILES

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

InChI

InChI=1S/C7H6Br2O2S/c1-2-11-7(10)4-3-12-6(9)5(4)8/h3H,2H2,1H3

InChIKey

ZJKKRSFGXOFNHV-UHFFFAOYSA-N

Compound name

ethyl 4,5-dibromothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 311.84552 Da
Monoisotopic Mass: 3.5
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]+	312.85280	135.0
[M+Na]+	334.83474	148.2
[M-H]-	310.83824	142.8
[M+NH4]+	329.87934	156.3
[M+K]+	350.80868	132.8
[M+H-H2O]+	294.84278	143.7
[M+HCOO]-	356.84372	148.7
[M+CH3COO]-	370.85937	202.5
[M+Na-2H]-	332.82019	139.3
[M]+	311.84497	172.3
[M]-	311.84607	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe