CID 38996185

Dibromo-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula

C₄HBr₂NO₂S

SMILES

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

InChI

InChI=1S/C4HBr2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)

InChIKey

BJOOXANOAMTJPK-UHFFFAOYSA-N

Compound name

2,5-dibromo-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 284.80948 Da
Monoisotopic Mass: 2.9
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]+	285.81676	123.5
[M+Na]+	307.79870	137.2
[M-H]-	283.80220	129.6
[M+NH4]+	302.84330	144.0
[M+K]+	323.77264	121.6
[M+H-H2O]+	267.80674	132.4
[M+HCOO]-	329.80768	136.1
[M+CH3COO]-	343.82333	196.3
[M+Na-2H]-	305.78415	128.9
[M]+	284.80893	159.1
[M]-	284.81003	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe