CID 370459

Nsc643590

Structural Information

Molecular Formula
C32H23ClN6O6
SMILES
CC1=CC=C(C=C1)N(C(=O)CC(=O)N2C(=O)C(C(=N2)C3=CC=CC=C3)N=NC4=CC=C(C=C4)[N+](=O)[O-])C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C32H23ClN6O6/c1-20-7-15-25(16-8-20)37(31(42)22-9-11-23(33)12-10-22)27(40)19-28(41)38-32(43)30(29(36-38)21-5-3-2-4-6-21)35-34-24-13-17-26(18-14-24)39(44)45/h2-18,30H,19H2,1H3
InChIKey
LVROGXZBMYMMQI-UHFFFAOYSA-N
Compound name
4-chloro-N-(4-methylphenyl)-N-[3-[4-[(4-nitrophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-3-oxopropanoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1368 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.14408 246.0
[M+Na]+ 645.12602 246.6
[M-H]- 621.12952 262.0
[M+NH4]+ 640.17062 245.1
[M+K]+ 661.09996 239.2
[M+H-H2O]+ 605.13406 235.6
[M+HCOO]- 667.13500 264.6
[M+CH3COO]- 681.15065 266.4
[M+Na-2H]- 643.11147 246.0
[M]+ 622.13625 248.9
[M]- 622.13735 248.9
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.