CID 135434503

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

Structural Information

Molecular Formula
C18H14FN3O7S
SMILES
C1=CC(=C(C=C1F)O)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14FN3O7S/c19-9-2-1-8(11(23)7-9)3-5-29-18(28)20-10-4-6-30-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-2,4,6-7,23-24H,3,5H2,(H,20,28)(H,26,27)(H,21,22,25)
InChIKey
OBKFQKBXIJYFQA-UHFFFAOYSA-N
Compound name
2-[3-[2-(4-fluoro-2-hydroxyphenyl)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

435.05365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06093 193.5
[M+Na]+ 458.04287 200.6
[M-H]- 434.04637 195.7
[M+NH4]+ 453.08747 199.3
[M+K]+ 474.01681 195.0
[M+H-H2O]+ 418.05091 184.5
[M+HCOO]- 480.05185 204.8
[M+CH3COO]- 494.06750 219.0
[M+Na-2H]- 456.02832 190.5
[M]+ 435.05310 195.5
[M]- 435.05420 195.5
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.