CID 2739688

3-bromothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H3BrO2S
SMILES
C1=CSC(=C1Br)C(=O)O
InChI
InChI=1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey
VQQLWBUTTMNMFT-UHFFFAOYSA-N
Compound name
3-bromothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

624
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

literature stripe

Patent stripe

patents stripe