CID 45588610

1-(4,6-dimethylpyrimidin-2-yl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H14N4O4
SMILES
CC1=CC(=NC(=N1)N2C(=O)C(=C(N2)C(=O)O)CCO)C
InChI
InChI=1S/C12H14N4O4/c1-6-5-7(2)14-12(13-6)16-10(18)8(3-4-17)9(15-16)11(19)20/h5,15,17H,3-4H2,1-2H3,(H,19,20)
InChIKey
ONRRAUZLIKBFLA-UHFFFAOYSA-N
Compound name
2-(4,6-dimethylpyrimidin-2-yl)-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1015 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.108776 162.6
[M+Na]+ 301.090718 172.9
[M-H]- 277.094224 161.7
[M+NH4]+ 296.135323 173.4
[M+K]+ 317.064658 168.0
[M+H-H2O]+ 261.098760 154.3
[M+HCOO]- 323.099701 178.6
[M+CH3COO]- 337.115351 193.7
[M+Na-2H]- 299.076166 162.8
[M]+ 278.10095142 163.8
[M]- 278.10204858 163.8
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.