CID 135434463

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

Structural Information

Molecular Formula
C19H17N3O7S
SMILES
CCOC1=CC=CC=C1COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H17N3O7S/c1-2-28-12-6-4-3-5-10(12)9-29-19(27)20-11-7-8-30-15(11)16-21-13(18(25)26)14(23)17(24)22-16/h3-8,23H,2,9H2,1H3,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
MWIUXKJZYYGGQD-UHFFFAOYSA-N
Compound name
2-[3-[(2-ethoxyphenyl)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

431.07874 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08602 195.5
[M+Na]+ 454.06796 201.9
[M-H]- 430.07146 199.9
[M+NH4]+ 449.11256 202.0
[M+K]+ 470.04190 197.2
[M+H-H2O]+ 414.07600 186.8
[M+HCOO]- 476.07694 209.0
[M+CH3COO]- 490.09259 219.8
[M+Na-2H]- 452.05341 193.5
[M]+ 431.07819 200.0
[M]- 431.07929 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.