CID 135434201

2-[2-[3-(2-chloro-6-fluoro-phenyl)propanoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H15ClFN3O5
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NC(=O)CCC3=C(C=CC=C3Cl)F
InChI
InChI=1S/C20H15ClFN3O5/c21-12-5-3-6-13(22)10(12)8-9-15(26)23-14-7-2-1-4-11(14)18-24-16(20(29)30)17(27)19(28)25-18/h1-7,27H,8-9H2,(H,23,26)(H,29,30)(H,24,25,28)
InChIKey
HDERYJYXXWUSLG-UHFFFAOYSA-N
Compound name
2-[2-[3-(2-chloro-6-fluorophenyl)propanoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.06842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07570 194.9
[M+Na]+ 454.05764 203.5
[M-H]- 430.06114 197.8
[M+NH4]+ 449.10224 200.2
[M+K]+ 470.03158 196.1
[M+H-H2O]+ 414.06568 184.6
[M+HCOO]- 476.06662 206.2
[M+CH3COO]- 490.08227 223.1
[M+Na-2H]- 452.04309 194.4
[M]+ 431.06787 195.8
[M]- 431.06897 195.8
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.