CID 43173202

5-bromo-4-(methylsulfamoyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H6BrNO4S2
SMILES
CNS(=O)(=O)C1=C(SC(=C1)C(=O)O)Br
InChI
InChI=1S/C6H6BrNO4S2/c1-8-14(11,12)4-2-3(6(9)10)13-5(4)7/h2,8H,1H3,(H,9,10)
InChIKey
OQNHSGXIZPQGLR-UHFFFAOYSA-N
Compound name
5-bromo-4-(methylsulfamoyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.89215 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.89943 141.2
[M+Na]+ 321.88137 154.1
[M-H]- 297.88487 146.7
[M+NH4]+ 316.92597 161.6
[M+K]+ 337.85531 141.0
[M+H-H2O]+ 281.88941 141.7
[M+HCOO]- 343.89035 152.8
[M+CH3COO]- 357.90600 192.3
[M+Na-2H]- 319.86682 144.9
[M]+ 298.89160 162.3
[M]- 298.89270 162.3
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

No patent data available for this compound.