CID 4374203

71839-88-8

Structural Information

Molecular Formula
C16H13N5O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22/h2-9,19,22H,1H3
InChIKey
XDMWBIAONOTLOY-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

339.09674 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10402 174.8
[M+Na]+ 362.08596 188.4
[M+NH4]+ 357.13056 180.3
[M+K]+ 378.05990 187.0
[M-H]- 338.08946 180.8
[M+Na-2H]- 360.07141 183.2
[M]+ 339.09619 178.0
[M]- 339.09729 178.0
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

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