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]+ 279.10878 162.6
[M+Na]+ 301.09072 172.9
[M-H]- 277.09422 161.7
[M+NH4]+ 296.13532 173.4
[M+K]+ 317.06466 168.0
[M+H-H2O]+ 261.09876 154.3
[M+HCOO]- 323.09970 178.6
[M+CH3COO]- 337.11535 193.7
[M+Na-2H]- 299.07617 162.8
[M]+ 278.10095 163.8
[M]- 278.10205 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.