CID 2825082

4702-91-4

Structural Information

Molecular Formula
C16H13N5O3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-5-3-2-4-6-13)18-17-12-7-9-14(10-8-12)21(23)24/h2-10,15H,1H3
InChIKey
BYBIBYBLMSEYRI-UHFFFAOYSA-N
Compound name
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

323.10184 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10912 171.9
[M+Na]+ 346.09106 178.6
[M-H]- 322.09456 182.4
[M+NH4]+ 341.13566 184.4
[M+K]+ 362.06500 171.0
[M+H-H2O]+ 306.09910 165.3
[M+HCOO]- 368.10004 199.9
[M+CH3COO]- 382.11569 210.1
[M+Na-2H]- 344.07651 178.8
[M]+ 323.10129 171.4
[M]- 323.10239 171.4
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

No patent data available for this compound.