CID 45496339

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

Structural Information

Molecular Formula
C12H11N3O6
SMILES
C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)CCO)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,13,16H,5-6H2,(H,18,19)
InChIKey
UQRZPBDHCBJTBQ-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0648 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07208 161.3
[M+Na]+ 316.05402 172.0
[M+NH4]+ 311.09862 164.8
[M+K]+ 332.02796 173.9
[M-H]- 292.05752 161.2
[M+Na-2H]- 314.03947 164.3
[M]+ 293.06425 162.1
[M]- 293.06535 162.1
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.