CID 21297397

103878-60-0

Structural Information

Molecular Formula

C₄HBrClNO₂S

SMILES

C1(=C(SC(=N1)Cl)Br)C(=O)O

InChI

InChI=1S/C4HBrClNO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)

InChIKey

XKHUFILOBFSNCJ-UHFFFAOYSA-N

Compound name

5-bromo-2-chloro-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 240.85999 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]+	241.86727	129.3
[M+Na]+	263.84921	144.8
[M-H]-	239.85271	134.7
[M+NH4]+	258.89381	152.3
[M+K]+	279.82315	132.2
[M+H-H2O]+	223.85725	131.3
[M+HCOO]-	285.85819	141.5
[M+CH3COO]-	299.87384	181.0
[M+Na-2H]-	261.83466	133.2
[M]+	240.85944	151.4
[M]-	240.86054	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe