CID 135434491

2-[3-[[2-(2-chlorophenyl)-2-hydroxy-acetyl]amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12ClN3O6S
SMILES
C1=CC=C(C(=C1)C(C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)O)Cl
InChI
InChI=1S/C17H12ClN3O6S/c18-8-4-2-1-3-7(8)11(22)15(24)19-9-5-6-28-13(9)14-20-10(17(26)27)12(23)16(25)21-14/h1-6,11,22-23H,(H,19,24)(H,26,27)(H,20,21,25)
InChIKey
BFKNUAJNOUZMOX-UHFFFAOYSA-N
Compound name
2-[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.01352 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02080 187.8
[M+Na]+ 444.00274 195.3
[M-H]- 420.00624 191.6
[M+NH4]+ 439.04734 195.1
[M+K]+ 459.97668 189.0
[M+H-H2O]+ 404.01078 181.2
[M+HCOO]- 466.01172 195.1
[M+CH3COO]- 480.02737 214.9
[M+Na-2H]- 441.98819 185.1
[M]+ 421.01297 190.6
[M]- 421.01407 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.