CID 135434324

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

Structural Information

Molecular Formula
C17H11Cl2N5O5
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=C(C=NC=C2Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H11Cl2N5O5/c18-9-5-20-6-10(19)11(9)23-17(29)21-8-3-1-2-7(4-8)14-22-12(16(27)28)13(25)15(26)24-14/h1-6,25H,(H,27,28)(H,22,24,26)(H2,20,21,23,29)
InChIKey
KYLAHUGEKLKWPH-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-dichloropyridin-4-yl)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

435.01373 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02101 190.3
[M+Na]+ 458.00295 199.5
[M-H]- 434.00645 193.4
[M+NH4]+ 453.04755 194.7
[M+K]+ 473.97689 192.5
[M+H-H2O]+ 418.01099 181.4
[M+HCOO]- 480.01193 198.6
[M+CH3COO]- 494.02758 223.5
[M+Na-2H]- 455.98840 192.4
[M]+ 435.01318 192.5
[M]- 435.01428 192.5
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.