CID 135434430

Chembl202911

Structural Information

Molecular Formula
C17H12ClN3O5S
SMILES
C1=CC=C(C(=C1)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C17H12ClN3O5S/c18-9-4-2-1-3-8(9)7-11(22)19-10-5-6-27-14(10)15-20-12(17(25)26)13(23)16(24)21-15/h1-6,23H,7H2,(H,19,22)(H,25,26)(H,20,21,24)
InChIKey
GASZINACRCJARU-UHFFFAOYSA-N
Compound name
2-[3-[[2-(2-chlorophenyl)acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.01862 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02590 187.0
[M+Na]+ 428.00784 195.7
[M-H]- 404.01134 192.0
[M+NH4]+ 423.05244 195.9
[M+K]+ 443.98178 188.6
[M+H-H2O]+ 388.01588 179.9
[M+HCOO]- 450.01682 196.5
[M+CH3COO]- 464.03247 213.4
[M+Na-2H]- 425.99329 185.0
[M]+ 405.01807 190.6
[M]- 405.01917 190.6
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

No patent data available for this compound.