CID 85546

4-bromothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3BrO2S
SMILES
C1=C(C(=CS1)Br)C(=O)O
InChI
InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
InChIKey
APBIZVFQQBCAAT-UHFFFAOYSA-N
Compound name
4-bromothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

205.90372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.91100 126.5
[M+Na]+ 228.89294 128.1
[M+NH4]+ 223.93754 131.6
[M+K]+ 244.86688 129.6
[M-H]- 204.89644 125.9
[M+Na-2H]- 226.87839 128.6
[M]+ 205.90317 125.6
[M]- 205.90427 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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