CID 378946

Nsc662454

Structural Information

Molecular Formula
C21H17ClN6O6
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)CC(=O)N(C3=CC=C(C=C3)Cl)C(=O)C
InChI
InChI=1S/C21H17ClN6O6/c1-12-20(24-23-15-4-3-5-17(10-15)28(33)34)21(32)27(25-12)19(31)11-18(30)26(13(2)29)16-8-6-14(22)7-9-16/h3-10,20H,11H2,1-2H3
InChIKey
BWYKHKMSRWKBEB-UHFFFAOYSA-N
Compound name
N-acetyl-N-(4-chlorophenyl)-3-[3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.0898 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.09708 210.4
[M+Na]+ 507.07902 214.3
[M-H]- 483.08252 221.9
[M+NH4]+ 502.12362 216.9
[M+K]+ 523.05296 208.4
[M+H-H2O]+ 467.08706 204.0
[M+HCOO]- 529.08800 231.6
[M+CH3COO]- 543.10365 241.7
[M+Na-2H]- 505.06447 211.7
[M]+ 484.08925 214.7
[M]- 484.09035 214.7
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.