CID 135434592

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

Structural Information

Molecular Formula
C19H16N4O7S
SMILES
CC(=O)NC1=CC=C(C=C1)COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N4O7S/c1-9(24)20-11-4-2-10(3-5-11)8-30-19(29)21-12-6-7-31-15(12)16-22-13(18(27)28)14(25)17(26)23-16/h2-7,25H,8H2,1H3,(H,20,24)(H,21,29)(H,27,28)(H,22,23,26)
InChIKey
PFMYPHUJFQCAHY-UHFFFAOYSA-N
Compound name
2-[3-[(4-acetamidophenyl)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

444.07397 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.08125 197.9
[M+Na]+ 467.06319 203.2
[M-H]- 443.06669 202.4
[M+NH4]+ 462.10779 203.3
[M+K]+ 483.03713 198.8
[M+H-H2O]+ 427.07123 189.1
[M+HCOO]- 489.07217 211.5
[M+CH3COO]- 503.08782 225.2
[M+Na-2H]- 465.04864 196.0
[M]+ 444.07342 200.4
[M]- 444.07452 200.4
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.