CID 135434446

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

Structural Information

Molecular Formula
C18H13ClFN3O6S
SMILES
C1=CC(=C(C(=C1)Cl)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)F
InChI
InChI=1S/C18H13ClFN3O6S/c19-9-2-1-3-10(20)8(9)4-6-29-18(28)21-11-5-7-30-14(11)15-22-12(17(26)27)13(24)16(25)23-15/h1-3,5,7,24H,4,6H2,(H,21,28)(H,26,27)(H,22,23,25)
InChIKey
BTEYBAYGIHTPMC-UHFFFAOYSA-N
Compound name
2-[3-[2-(2-chloro-6-fluorophenyl)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

453.01978 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02706 195.3
[M+Na]+ 476.00900 204.0
[M-H]- 452.01250 199.0
[M+NH4]+ 471.05360 202.3
[M+K]+ 491.98294 197.2
[M+H-H2O]+ 436.01704 187.1
[M+HCOO]- 498.01798 203.5
[M+CH3COO]- 512.03363 221.9
[M+Na-2H]- 473.99445 192.1
[M]+ 453.01923 200.0
[M]- 453.02033 200.0
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.