CID 24709000

3-[2-(4-bromophenyl)acetamido]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H10BrNO3S
SMILES
C1=CC(=CC=C1CC(=O)NC2=C(SC=C2)C(=O)O)Br
InChI
InChI=1S/C13H10BrNO3S/c14-9-3-1-8(2-4-9)7-11(16)15-10-5-6-19-12(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKey
RWOCJQKCBJGZJA-UHFFFAOYSA-N
Compound name
3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.95648 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.96376 162.6
[M+Na]+ 361.94570 173.2
[M-H]- 337.94920 171.0
[M+NH4]+ 356.99030 181.2
[M+K]+ 377.91964 160.7
[M+H-H2O]+ 321.95374 162.0
[M+HCOO]- 383.95468 179.2
[M+CH3COO]- 397.97033 202.0
[M+Na-2H]- 359.93115 164.2
[M]+ 338.95593 182.7
[M]- 338.95703 182.7
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.