CID 169200

30818-17-8

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

14
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 159.9
[M+Na]+ 297.09582 171.5
[M+NH4]+ 292.14042 166.5
[M+K]+ 313.06976 172.4
[M-H]- 273.09932 163.7
[M+Na-2H]- 295.08127 165.9
[M]+ 274.10605 162.2
[M]- 274.10715 162.2
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