CID 85546

3-thiophenecarboxylic acid, 4-bromo-

Structural Information

Molecular Formula

C₅H₃BrO₂S

SMILES

C1=C(C(=CS1)Br)C(=O)O

InChI

InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)

InChIKey

APBIZVFQQBCAAT-UHFFFAOYSA-N

Compound name

4-bromothiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 344
Patents: 205.90372 Da
Monoisotopic Mass: 1.8
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]+	206.910996	128.0
[M+Na]+	228.892938	141.4
[M-H]-	204.896444	134.1
[M+NH4]+	223.937543	152.4
[M+K]+	244.866878	130.5
[M+H-H2O]+	188.900980	129.4
[M+HCOO]-	250.901921	145.4
[M+CH3COO]-	264.917571	176.7
[M+Na-2H]-	226.878386	132.2
[M]+	205.90317142	148.0
[M]-	205.90426858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe