CID 135434495

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

Structural Information

Molecular Formula
C18H13Cl2N3O6S
SMILES
C1=CC(=C(C=C1Cl)Cl)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H13Cl2N3O6S/c19-9-2-1-8(10(20)7-9)3-5-29-18(28)21-11-4-6-30-14(11)15-22-12(17(26)27)13(24)16(25)23-15/h1-2,4,6-7,24H,3,5H2,(H,21,28)(H,26,27)(H,22,23,25)
InChIKey
FLRVMBPPCJBEPE-UHFFFAOYSA-N
Compound name
2-[3-[2-(2,4-dichlorophenyl)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

468.9902 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.99748 196.6
[M+Na]+ 491.97942 205.5
[M-H]- 467.98292 201.4
[M+NH4]+ 487.02402 203.8
[M+K]+ 507.95336 198.6
[M+H-H2O]+ 451.98746 190.3
[M+HCOO]- 513.98840 201.1
[M+CH3COO]- 528.00405 223.2
[M+Na-2H]- 489.96487 193.6
[M]+ 468.98965 203.5
[M]- 468.99075 203.5
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.