CID 83679158

1503328-42-4

Structural Information

Molecular Formula

C₆H₂BrNO₂S

SMILES

C1=C(SC(=C1C#N)Br)C(=O)O

InChI

InChI=1S/C6H2BrNO2S/c7-5-3(2-8)1-4(11-5)6(9)10/h1H,(H,9,10)

InChIKey

CGFLKXMVSQONTA-UHFFFAOYSA-N

Compound name

5-bromo-4-cyanothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.89896 Da
Monoisotopic Mass: 2.2
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]+	231.90624	136.6
[M+Na]+	253.88818	152.3
[M-H]-	229.89168	141.7
[M+NH4]+	248.93278	158.0
[M+K]+	269.86212	140.9
[M+H-H2O]+	213.89622	130.8
[M+HCOO]-	275.89716	152.7
[M+CH3COO]-	289.91281	193.5
[M+Na-2H]-	251.87363	139.7
[M]+	230.89841	150.5
[M]-	230.89951	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.