CID 378947

Nsc662455

Structural Information

Molecular Formula
C26H19ClN6O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC(=O)N(C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H19ClN6O6/c1-16-24(29-28-19-9-13-21(14-10-19)33(38)39)26(37)32(30-16)23(35)15-22(34)31(20-11-7-18(27)8-12-20)25(36)17-5-3-2-4-6-17/h2-14,24H,15H2,1H3
InChIKey
JEIWAHCFJHMULD-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-N-[3-[3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.10547 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.11275 226.4
[M+Na]+ 569.09469 228.5
[M-H]- 545.09819 240.2
[M+NH4]+ 564.13929 229.4
[M+K]+ 585.06863 221.7
[M+H-H2O]+ 529.10273 218.0
[M+HCOO]- 591.10367 246.6
[M+CH3COO]- 605.11932 252.2
[M+Na-2H]- 567.08014 227.6
[M]+ 546.10492 229.8
[M]- 546.10602 229.8
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.