CID 135434417

Chembl380462

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
C1=CC=C(C=C1)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O5S/c21-11(8-9-4-2-1-3-5-9)18-10-6-7-26-14(10)15-19-12(17(24)25)13(22)16(23)20-15/h1-7,22H,8H2,(H,18,21)(H,24,25)(H,19,20,23)
InChIKey
XEPTXPIQZBLKGK-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenylacetyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0576 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06488 182.0
[M+Na]+ 394.04682 189.4
[M-H]- 370.05032 186.6
[M+NH4]+ 389.09142 191.0
[M+K]+ 410.02076 183.3
[M+H-H2O]+ 354.05486 173.9
[M+HCOO]- 416.05580 196.0
[M+CH3COO]- 430.07145 208.5
[M+Na-2H]- 392.03227 181.0
[M]+ 371.05705 182.9
[M]- 371.05815 182.9
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.