CID 59587829

4576-89-0

Structural Information

Molecular Formula

C₄H₂BrNO₂S

SMILES

C1=C(SN=C1C(=O)O)Br

InChI

InChI=1S/C4H2BrNO2S/c5-3-1-2(4(7)8)6-9-3/h1H,(H,7,8)

InChIKey

MMNLXTLLKYNGSQ-UHFFFAOYSA-N

Compound name

5-bromo-1,2-thiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 206.89896 Da
Monoisotopic Mass: 1.9
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]+	207.90624	125.3
[M+Na]+	229.88818	139.2
[M-H]-	205.89168	130.3
[M+NH4]+	224.93278	148.6
[M+K]+	245.86212	128.6
[M+H-H2O]+	189.89622	126.3
[M+HCOO]-	251.89716	142.0
[M+CH3COO]-	265.91281	176.3
[M+Na-2H]-	227.87363	130.1
[M]+	206.89841	145.6
[M]-	206.89951	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe