CID 13487917

Methyl 4-bromothiophene-3-carboxylate

Structural Information

Molecular Formula

C₆H₅BrO₂S

SMILES

COC(=O)C1=CSC=C1Br

InChI

InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-10-3-5(4)7/h2-3H,1H3

InChIKey

MNOCCIFVTOUKEG-UHFFFAOYSA-N

Compound name

methyl 4-bromothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 62
Patents: 219.91936 Da
Monoisotopic Mass: 2.1
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]+	220.926636	131.8
[M+Na]+	242.908578	145.5
[M-H]-	218.912084	139.3
[M+NH4]+	237.953183	156.6
[M+K]+	258.882518	135.3
[M+H-H2O]+	202.916620	133.1
[M+HCOO]-	264.917561	150.4
[M+CH3COO]-	278.933211	181.3
[M+Na-2H]-	240.894026	136.0
[M]+	219.91881142	154.0
[M]-	219.91990858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe