CID 16778389

3-(4-bromobenzamido)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H8BrNO3S
SMILES
C1=CC(=CC=C1C(=O)NC2=C(SC=C2)C(=O)O)Br
InChI
InChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)11(15)14-9-5-6-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
InChIKey
ZYSJJWWEKZMADT-UHFFFAOYSA-N
Compound name
3-[(4-bromobenzoyl)amino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

324.94083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.94811 158.2
[M+Na]+ 347.93005 169.2
[M-H]- 323.93355 166.8
[M+NH4]+ 342.97465 177.3
[M+K]+ 363.90399 156.9
[M+H-H2O]+ 307.93809 157.7
[M+HCOO]- 369.93903 175.1
[M+CH3COO]- 383.95468 199.2
[M+Na-2H]- 345.91550 160.2
[M]+ 324.94028 178.0
[M]- 324.94138 178.0
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