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]+ 249.086986 153.2
[M+Na]+ 271.068928 161.3
[M-H]- 247.072434 155.1
[M+NH4]+ 266.113533 168.0
[M+K]+ 287.042868 157.8
[M+H-H2O]+ 231.076970 145.6
[M+HCOO]- 293.077911 172.1
[M+CH3COO]- 307.093561 187.7
[M+Na-2H]- 269.054376 154.6
[M]+ 248.07916142 153.1
[M]- 248.08025858 153.1
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.