CID 135434423

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

Structural Information

Molecular Formula
C17H11Cl2N3O6S
SMILES
C1=CC(=C(C=C1Cl)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C17H11Cl2N3O6S/c18-8-1-2-9(19)7(5-8)6-28-17(27)20-10-3-4-29-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-5,23H,6H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
SZMFQKCRQNXYEP-UHFFFAOYSA-N
Compound name
2-[3-[(2,5-dichlorophenyl)methoxycarbonylamino]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

454.97455 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.98183 192.6
[M+Na]+ 477.96377 201.9
[M-H]- 453.96727 197.5
[M+NH4]+ 473.00837 200.3
[M+K]+ 493.93771 195.2
[M+H-H2O]+ 437.97181 186.5
[M+HCOO]- 499.97275 197.4
[M+CH3COO]- 513.98840 220.4
[M+Na-2H]- 475.94922 190.0
[M]+ 454.97400 199.1
[M]- 454.97510 199.1
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.