CID 45588609

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

Structural Information

Molecular Formula
C12H12N2O4
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=N2)C(=O)O)CCO
InChI
InChI=1S/C12H12N2O4/c15-7-6-9-10(12(17)18)13-14(11(9)16)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,17,18)
InChIKey
RECYHGJQIKPRDX-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 155.2
[M+Na]+ 271.06893 165.9
[M+NH4]+ 266.11353 160.4
[M+K]+ 287.04287 163.7
[M-H]- 247.07243 154.9
[M+Na-2H]- 269.05438 159.3
[M]+ 248.07916 156.2
[M]- 248.08026 156.2
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.