CID 386795

Nsc679503

Structural Information

Molecular Formula
C21H20ClN5O4
SMILES
CCOC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H20ClN5O4/c1-3-31-17-10-8-16(9-11-17)24-25-20-13(2)26-27(21(20)30)19(29)12-18(28)23-15-6-4-14(22)5-7-15/h4-11,20H,3,12H2,1-2H3,(H,23,28)
InChIKey
XKHPAGMURWOWGW-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-[4-[(4-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.1204 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12768 204.3
[M+Na]+ 464.10962 211.3
[M-H]- 440.11312 214.6
[M+NH4]+ 459.15422 213.7
[M+K]+ 480.08356 206.8
[M+H-H2O]+ 424.11766 193.2
[M+HCOO]- 486.11860 225.2
[M+CH3COO]- 500.13425 238.9
[M+Na-2H]- 462.09507 204.1
[M]+ 441.11985 210.8
[M]- 441.12095 210.8
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.