CID 135434342

2-(3-{[(3-cyanophenyl)amino]carbonylamino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H13N5O5
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C#N
InChI
InChI=1S/C19H13N5O5/c20-9-10-3-1-5-12(7-10)21-19(29)22-13-6-2-4-11(8-13)16-23-14(18(27)28)15(25)17(26)24-16/h1-8,25H,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
YSSPABVXCFACPS-UHFFFAOYSA-N
Compound name
2-[3-[(3-cyanophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.09167 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09895 197.6
[M+Na]+ 414.08089 205.2
[M-H]- 390.08439 199.2
[M+NH4]+ 409.12549 201.4
[M+K]+ 430.05483 199.2
[M+H-H2O]+ 374.08893 180.5
[M+HCOO]- 436.08987 211.5
[M+CH3COO]- 450.10552 227.3
[M+Na-2H]- 412.06634 198.0
[M]+ 391.09112 189.4
[M]- 391.09222 189.4
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.