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: 10
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]+	207.906236	125.3
[M+Na]+	229.888178	139.2
[M-H]-	205.891684	130.3
[M+NH4]+	224.932783	148.6
[M+K]+	245.862118	128.6
[M+H-H2O]+	189.896220	126.3
[M+HCOO]-	251.897161	142.0
[M+CH3COO]-	265.912811	176.3
[M+Na-2H]-	227.873626	130.1
[M]+	206.89841142	145.6
[M]-	206.89950858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe