CID 9547958

4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H9BrO6S
SMILES
C1=CC(=CC=C1C2=C(C(=C(S2)C(=O)O)OCC(=O)O)Br)O
InChI
InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
InChIKey
QZWUMLLRAVGBHC-UHFFFAOYSA-N
Compound name
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

371.93033 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.93761 166.2
[M+Na]+ 394.91955 177.1
[M-H]- 370.92305 172.5
[M+NH4]+ 389.96415 182.4
[M+K]+ 410.89349 165.3
[M+H-H2O]+ 354.92759 166.2
[M+HCOO]- 416.92853 179.4
[M+CH3COO]- 430.94418 202.1
[M+Na-2H]- 392.90500 165.9
[M]+ 371.92978 188.2
[M]- 371.93088 188.2
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