CID 135414349

Chembl204488

Structural Information

Molecular Formula
C9H12N2O4
SMILES
CCCCC1=NC(=C(C(=O)N1)O)C(=O)O
InChI
InChI=1S/C9H12N2O4/c1-2-3-4-5-10-6(9(14)15)7(12)8(13)11-5/h12H,2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKey
YBRFAVRQCNIGPJ-UHFFFAOYSA-N
Compound name
2-butyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

212.07971 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 144.4
[M+Na]+ 235.06893 153.4
[M-H]- 211.07243 142.0
[M+NH4]+ 230.11353 158.8
[M+K]+ 251.04287 149.9
[M+H-H2O]+ 195.07697 137.8
[M+HCOO]- 257.07791 162.0
[M+CH3COO]- 271.09356 180.3
[M+Na-2H]- 233.05438 147.7
[M]+ 212.07916 144.6
[M]- 212.08026 144.6
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.