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 159.6
[M+Na]+ 316.05402 166.9
[M-H]- 292.05752 161.1
[M+NH4]+ 311.09862 171.0
[M+K]+ 332.02796 158.9
[M+H-H2O]+ 276.06206 156.5
[M+HCOO]- 338.06300 179.4
[M+CH3COO]- 352.07865 187.2
[M+Na-2H]- 314.03947 163.6
[M]+ 293.06425 157.8
[M]- 293.06535 157.8
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.