CID 135434387

Chembl188448

Structural Information

Molecular Formula
C11H7ClN2O4
SMILES
C1=CC(=CC=C1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl
InChI
InChI=1S/C11H7ClN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)
InChIKey
XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

266.00943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01671 151.6
[M+Na]+ 288.99865 162.5
[M-H]- 265.00215 152.9
[M+NH4]+ 284.04325 164.4
[M+K]+ 304.97259 156.4
[M+H-H2O]+ 249.00669 144.8
[M+HCOO]- 311.00763 165.4
[M+CH3COO]- 325.02328 187.5
[M+Na-2H]- 286.98410 155.5
[M]+ 266.00888 152.5
[M]- 266.00998 152.5
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