CID 12039978

5-bromothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3BrO2S
SMILES
C1=C(SC=C1C(=O)O)Br
InChI
InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
InChIKey
YCNXGPMGMAKDPM-UHFFFAOYSA-N
Compound name
5-bromothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

594
Patents

205.90372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.91100 128.0
[M+Na]+ 228.89294 141.4
[M-H]- 204.89644 134.1
[M+NH4]+ 223.93754 152.4
[M+K]+ 244.86688 130.5
[M+H-H2O]+ 188.90098 129.4
[M+HCOO]- 250.90192 145.4
[M+CH3COO]- 264.91757 176.7
[M+Na-2H]- 226.87839 132.2
[M]+ 205.90317 148.0
[M]- 205.90427 148.0
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

patents stripe