CID 372606

Nsc647967

Structural Information

Molecular Formula
C30H21ClN6O4
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C30H21ClN6O4/c31-22-11-13-23(14-12-22)32-26(38)19-27(39)36-30(21-9-5-2-6-10-21)29(28(35-36)20-7-3-1-4-8-20)34-33-24-15-17-25(18-16-24)37(40)41/h1-18H,19H2,(H,32,38)
InChIKey
PRUOUANBINANJR-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-[4-[(4-nitrophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1313 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.13858 234.1
[M+Na]+ 587.12052 236.2
[M-H]- 563.12402 248.9
[M+NH4]+ 582.16512 235.2
[M+K]+ 603.09446 226.0
[M+H-H2O]+ 547.12856 223.6
[M+HCOO]- 609.12950 254.6
[M+CH3COO]- 623.14515 253.5
[M+Na-2H]- 585.10597 237.2
[M]+ 564.13075 235.6
[M]- 564.13185 235.6
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.