CID 129875869

2613381-64-7

Structural Information

Molecular Formula

C₅H₂BrIO₂S

SMILES

C1=C(SC(=C1Br)C(=O)O)I

InChI

InChI=1S/C5H2BrIO2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)

InChIKey

NZRMUVCMVWBUIB-UHFFFAOYSA-N

Compound name

3-bromo-5-iodothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.80035 Da
Monoisotopic Mass: 2.8
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]+	332.807626	142.3
[M+Na]+	354.789568	149.2
[M-H]-	330.793074	141.9
[M+NH4]+	349.834173	161.2
[M+K]+	370.763508	143.9
[M+H-H2O]+	314.797610	139.9
[M+HCOO]-	376.798551	154.8
[M+CH3COO]-	390.814201	188.7
[M+Na-2H]-	352.775016	134.1
[M]+	331.79980142	159.1
[M]-	331.80089858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.