CID 364236

Nsc630110

Structural Information

Molecular Formula
C21H20ClN5O3
SMILES
CC1=C(C(=NN1C(=O)CC(=O)NC2=CC=CC=C2OC)C)N=NC3=CC=CC=C3Cl
InChI
InChI=1S/C21H20ClN5O3/c1-13-21(25-24-16-9-5-4-8-15(16)22)14(2)27(26-13)20(29)12-19(28)23-17-10-6-7-11-18(17)30-3/h4-11H,12H2,1-3H3,(H,23,28)
InChIKey
GNPBGPJMZIFDTK-UHFFFAOYSA-N
Compound name
3-[4-[(2-chlorophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-N-(2-methoxyphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.12546 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13274 202.4
[M+Na]+ 448.11468 210.4
[M-H]- 424.11818 213.1
[M+NH4]+ 443.15928 212.8
[M+K]+ 464.08862 205.6
[M+H-H2O]+ 408.12272 191.4
[M+HCOO]- 470.12366 224.4
[M+CH3COO]- 484.13931 237.0
[M+Na-2H]- 446.10013 202.9
[M]+ 425.12491 209.7
[M]- 425.12601 209.7
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.