CID 135435180

Chembl186437

Structural Information

Molecular Formula
C12H9ClN2O4
SMILES
COC1=C(N=C(NC1=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H9ClN2O4/c1-19-9-8(12(17)18)14-10(15-11(9)16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKey
IXYIAHYFFVLMEG-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.0251 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.03238 155.5
[M+Na]+ 303.01432 166.4
[M-H]- 279.01782 158.0
[M+NH4]+ 298.05892 168.5
[M+K]+ 318.98826 161.0
[M+H-H2O]+ 263.02236 148.2
[M+HCOO]- 325.02330 170.5
[M+CH3COO]- 339.03895 192.7
[M+Na-2H]- 300.99977 159.5
[M]+ 280.02455 158.6
[M]- 280.02565 158.6
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

No patent data available for this compound.