CID 333837

Nsc337864

Structural Information

Molecular Formula
C20H18IN5O4
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)I)C(=O)CC(=O)NC3=CC=CC=C3OC
InChI
InChI=1S/C20H18IN5O4/c1-12-19(24-23-14-9-7-13(21)8-10-14)20(29)26(25-12)18(28)11-17(27)22-15-5-3-4-6-16(15)30-2/h3-10,19H,11H2,1-2H3,(H,22,27)
InChIKey
HAOZYUBBFVNVND-UHFFFAOYSA-N
Compound name
3-[4-[(4-iodophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.04034 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.04762 207.2
[M+Na]+ 542.02956 206.4
[M-H]- 518.03306 210.0
[M+NH4]+ 537.07416 212.1
[M+K]+ 558.00350 209.2
[M+H-H2O]+ 502.03760 192.2
[M+HCOO]- 564.03854 227.1
[M+CH3COO]- 578.05419 240.6
[M+Na-2H]- 540.01501 195.9
[M]+ 519.03979 207.9
[M]- 519.04089 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.