CID 135434632

2-(4-{[(2-chlorophenyl)methoxy]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12ClN3O6S
SMILES
C1=CC=C(C(=C1)COC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C17H12ClN3O6S/c18-10-4-2-1-3-8(10)5-27-17(26)19-11-7-28-6-9(11)14-20-12(16(24)25)13(22)15(23)21-14/h1-4,6-7,22H,5H2,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
RKGVEFJYOVQLAL-UHFFFAOYSA-N
Compound name
2-[4-[(2-chlorophenyl)methoxycarbonylamino]thiophen-3-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.02080 189.2
[M+Na]+ 444.00274 197.6
[M-H]- 420.00624 194.2
[M+NH4]+ 439.04734 197.4
[M+K]+ 459.97668 191.4
[M+H-H2O]+ 404.01078 182.0
[M+HCOO]- 466.01172 198.9
[M+CH3COO]- 480.02737 215.1
[M+Na-2H]- 441.98819 187.6
[M]+ 421.01297 194.1
[M]- 421.01407 194.1
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.