CID 9547959

4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H9BrO5S
SMILES
C1=CC=C(C=C1)C2=C(C(=C(S2)C(=O)O)OCC(=O)O)Br
InChI
InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKey
MVDWLRCTJUXCCB-UHFFFAOYSA-N
Compound name
4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

355.93542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.94270 164.2
[M+Na]+ 378.92464 175.4
[M-H]- 354.92814 171.7
[M+NH4]+ 373.96924 181.7
[M+K]+ 394.89858 163.6
[M+H-H2O]+ 338.93268 164.3
[M+HCOO]- 400.93362 178.8
[M+CH3COO]- 414.94927 200.8
[M+Na-2H]- 376.91009 164.6
[M]+ 355.93487 186.4
[M]- 355.93597 186.4
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