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

17
Patents

274.1066 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11388 161.4
[M+Na]+ 297.09582 167.2
[M-H]- 273.09932 167.8
[M+NH4]+ 292.14042 175.6
[M+K]+ 313.06976 160.2
[M+H-H2O]+ 257.10386 156.3
[M+HCOO]- 319.10480 182.1
[M+CH3COO]- 333.12045 189.7
[M+Na-2H]- 295.08127 164.0
[M]+ 274.10605 156.5
[M]- 274.10715 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