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 164.0
[M+Na]+ 301.09072 175.3
[M+NH4]+ 296.13532 167.1
[M+K]+ 317.06466 174.2
[M-H]- 277.09422 161.9
[M+Na-2H]- 299.07617 166.9
[M]+ 278.10095 164.5
[M]- 278.10205 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.