CID 5789428

Nsc664874

Structural Information

Molecular Formula
C33H23ClN6O6
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N(C2=CC=C(C=C2)Cl)C(=O)CC(=O)N3C(=O)C(C(=N3)C4=CC=CC=C4)N=NC5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C33H23ClN6O6/c34-24-15-17-26(18-16-24)38(28(41)19-14-22-8-3-1-4-9-22)29(42)21-30(43)39-33(44)32(31(37-39)23-10-5-2-6-11-23)36-35-25-12-7-13-27(20-25)40(45)46/h1-20,32H,21H2/b19-14+,36-35?
InChIKey
IBFXPWCSHKJVQR-GUFFPOTJSA-N
Compound name
N-(4-chlorophenyl)-3-[4-[(3-nitrophenyl)diazenyl]-5-oxo-3-phenyl-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

634.1368 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.14408 249.3
[M+Na]+ 657.12602 248.9
[M-H]- 633.12952 264.8
[M+NH4]+ 652.17062 247.5
[M+K]+ 673.09996 240.7
[M+H-H2O]+ 617.13406 238.5
[M+HCOO]- 679.13500 267.7
[M+CH3COO]- 693.15065 266.5
[M+Na-2H]- 655.11147 249.4
[M]+ 634.13625 251.3
[M]- 634.13735 251.3
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.