CID 20844413

68213-91-2

Structural Information

Molecular Formula
C18H15N5O5
SMILES
CCOC(=O)C1=NN(C(=O)C1N=NC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C18H15N5O5/c1-2-28-18(25)16-15(17(24)22(21-16)12-8-4-3-5-9-12)20-19-13-10-6-7-11-14(13)23(26)27/h3-11,15H,2H2,1H3
InChIKey
WJILYNHHWNITTM-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-nitrophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.10733 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11461 185.4
[M+Na]+ 404.09655 190.5
[M-H]- 380.10005 195.7
[M+NH4]+ 399.14115 195.1
[M+K]+ 420.07049 183.9
[M+H-H2O]+ 364.10459 178.3
[M+HCOO]- 426.10553 212.1
[M+CH3COO]- 440.12118 219.5
[M+Na-2H]- 402.08200 190.8
[M]+ 381.10678 186.7
[M]- 381.10788 186.7
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

No patent data available for this compound.