CID 2828935

60798-14-3

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2
InChIKey
HLGVWDSKISYREV-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

44
Patents

281.08005 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.087326 161.9
[M+Na]+ 304.069268 169.1
[M-H]- 280.072774 169.7
[M+NH4]+ 299.113873 175.3
[M+K]+ 320.043208 160.6
[M+H-H2O]+ 264.077310 156.7
[M+HCOO]- 326.078251 185.2
[M+CH3COO]- 340.093901 192.6
[M+Na-2H]- 302.054716 167.7
[M]+ 281.07950142 159.4
[M]- 281.08059858 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe