CID 43140172

2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H4BrNO2S2
SMILES
C1=C(SC(=C1)Br)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C8H4BrNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-3H,(H,11,12)
InChIKey
IDZRHVVOWUHQOR-UHFFFAOYSA-N
Compound name
2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.8867 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.893976 140.1
[M+Na]+ 311.875918 156.5
[M-H]- 287.879424 149.2
[M+NH4]+ 306.920523 162.8
[M+K]+ 327.849858 144.3
[M+H-H2O]+ 271.883960 142.0
[M+HCOO]- 333.884901 154.5
[M+CH3COO]- 347.900551 156.6
[M+Na-2H]- 309.861366 142.0
[M]+ 288.88615142 163.2
[M]- 288.88724858 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.