CID 45480409

4-bromothiazole-5-carboxylic acid

Structural Information

Molecular Formula

C₄H₂BrNO₂S

SMILES

C1=NC(=C(S1)C(=O)O)Br

InChI

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

InChIKey

GQCIIZJOGXFYNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 206.89896 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]+	207.90624	126.7
[M+Na]+	229.88818	128.2
[M+NH4]+	224.93278	131.3
[M+K]+	245.86212	130.1
[M-H]-	205.89168	125.4
[M+Na-2H]-	227.87363	128.5
[M]+	206.89841	125.5
[M]-	206.89951	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe