CID 6292661

Nsc664867

Structural Information

Molecular Formula
C22H18N6O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC(=O)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H18N6O6/c1-14-21(25-24-16-8-10-17(11-9-16)28(33)34)22(32)27(26-14)20(31)13-19(30)23-18(29)12-7-15-5-3-2-4-6-15/h2-12,21H,13H2,1H3,(H,23,29,30)/b12-7+,25-24?
InChIKey
MAOPWWYONTVTMB-DZVUYBRJSA-N
Compound name
3-[3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxo-N-[(E)-3-phenylprop-2-enoyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.12878 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13606 205.3
[M+Na]+ 485.11800 207.7
[M-H]- 461.12150 215.2
[M+NH4]+ 480.16260 210.9
[M+K]+ 501.09194 200.8
[M+H-H2O]+ 445.12604 197.8
[M+HCOO]- 507.12698 230.4
[M+CH3COO]- 521.14263 235.5
[M+Na-2H]- 483.10345 208.1
[M]+ 462.12823 205.0
[M]- 462.12933 205.0
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.