CID 135435179

Chembl188277

Structural Information

Molecular Formula
C12H9ClN2O4
SMILES
COC(=O)C1=C(C(=O)NC(=N1)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C12H9ClN2O4/c1-19-12(18)8-9(16)11(17)15-10(14-8)6-2-4-7(13)5-3-6/h2-5,16H,1H3,(H,14,15,17)
InChIKey
MHARIBGZGXOTCI-UHFFFAOYSA-N
Compound name
methyl 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

280.0251 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03238 155.8
[M+Na]+ 303.01432 166.8
[M-H]- 279.01782 158.4
[M+NH4]+ 298.05892 168.9
[M+K]+ 318.98826 161.4
[M+H-H2O]+ 263.02236 148.5
[M+HCOO]- 325.02330 170.8
[M+CH3COO]- 339.03895 192.1
[M+Na-2H]- 300.99977 159.8
[M]+ 280.02455 158.8
[M]- 280.02565 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe