CID 135434312

2-[3-[(3,4-dichlorobenzoyl)amino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H11Cl2N3O5
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H11Cl2N3O5/c19-11-5-4-9(7-12(11)20)16(25)21-10-3-1-2-8(6-10)15-22-13(18(27)28)14(24)17(26)23-15/h1-7,24H,(H,21,25)(H,27,28)(H,22,23,26)
InChIKey
PEJQOWQCTGOQTM-UHFFFAOYSA-N
Compound name
2-[3-[(3,4-dichlorobenzoyl)amino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.00757 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.01485 186.7
[M+Na]+ 441.99679 196.4
[M-H]- 418.00029 190.8
[M+NH4]+ 437.04139 193.3
[M+K]+ 457.97073 189.2
[M+H-H2O]+ 402.00483 178.6
[M+HCOO]- 464.00577 194.9
[M+CH3COO]- 478.02142 218.7
[M+Na-2H]- 439.98224 187.3
[M]+ 419.00702 189.5
[M]- 419.00812 189.5
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.