CID 135434204

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

Structural Information

Molecular Formula
C20H16Cl2N4O5
SMILES
CC1=CC(=CC(=C1CNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl)Cl
InChI
InChI=1S/C20H16Cl2N4O5/c1-9-6-10(21)7-13(22)12(9)8-23-20(31)24-14-5-3-2-4-11(14)17-25-15(19(29)30)16(27)18(28)26-17/h2-7,27H,8H2,1H3,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
AUOPFTKBGNLMHX-UHFFFAOYSA-N
Compound name
2-[2-[(2,4-dichloro-6-methylphenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.04977 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.05705 200.8
[M+Na]+ 485.03899 209.6
[M-H]- 461.04249 204.9
[M+NH4]+ 480.08359 205.7
[M+K]+ 501.01293 202.4
[M+H-H2O]+ 445.04703 192.4
[M+HCOO]- 507.04797 209.4
[M+CH3COO]- 521.06362 230.7
[M+Na-2H]- 483.02444 200.3
[M]+ 462.04922 204.1
[M]- 462.05032 204.1
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.