CID 169200

3h-pyrazol-3-one, 2,4-dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-

Structural Information

Molecular Formula
C13H14N4O3
SMILES
C1CCN(C1)C2=NN(C(=O)C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2
InChIKey
GMXRVALYFNKUTQ-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-5-pyrrolidin-1-yl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

274.1066 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.113876 161.4
[M+Na]+ 297.095818 167.2
[M-H]- 273.099324 167.8
[M+NH4]+ 292.140423 175.6
[M+K]+ 313.069758 160.2
[M+H-H2O]+ 257.103860 156.3
[M+HCOO]- 319.104801 182.1
[M+CH3COO]- 333.120451 189.7
[M+Na-2H]- 295.081266 164.0
[M]+ 274.10605142 156.5
[M]- 274.10714858 156.5
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

patents stripe