CID 135434470

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

Structural Information

Molecular Formula
C18H14ClN3O6S
SMILES
C1=CC=C(C(=C1)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C18H14ClN3O6S/c19-10-4-2-1-3-9(10)5-7-28-18(27)20-11-6-8-29-14(11)15-21-12(17(25)26)13(23)16(24)22-15/h1-4,6,8,23H,5,7H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
JXOVDZFWONAPEE-UHFFFAOYSA-N
Compound name
2-[3-[2-(2-chlorophenyl)ethoxycarbonylamino]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

435.02917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03645 193.3
[M+Na]+ 458.01839 201.3
[M-H]- 434.02189 198.2
[M+NH4]+ 453.06299 200.9
[M+K]+ 473.99233 194.8
[M+H-H2O]+ 418.02643 185.9
[M+HCOO]- 480.02737 202.7
[M+CH3COO]- 494.04302 218.0
[M+Na-2H]- 456.00384 191.3
[M]+ 435.02862 198.5
[M]- 435.02972 198.5
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.