CID 135434469

2-(3-{[(8-bromonaphthyl)methoxy]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H14BrN3O6S
SMILES
C1=CC2=C(C(=C1)COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O)C(=CC=C2)Br
InChI
InChI=1S/C21H14BrN3O6S/c22-12-6-2-4-10-3-1-5-11(14(10)12)9-31-21(30)23-13-7-8-32-17(13)18-24-15(20(28)29)16(26)19(27)25-18/h1-8,26H,9H2,(H,23,30)(H,28,29)(H,24,25,27)
InChIKey
RDEIQMNTRCWPKP-UHFFFAOYSA-N
Compound name
2-[3-[(8-bromonaphthalen-1-yl)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

514.9787 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.98598 197.3
[M+Na]+ 537.96792 207.9
[M-H]- 513.97142 205.4
[M+NH4]+ 533.01252 205.8
[M+K]+ 553.94186 195.1
[M+H-H2O]+ 497.97596 195.4
[M+HCOO]- 559.97690 209.0
[M+CH3COO]- 573.99255 207.3
[M+Na-2H]- 535.95337 199.4
[M]+ 514.97815 219.9
[M]- 514.97925 219.9
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.