CID 9578888

Nsc646386

Structural Information

Molecular Formula
C22H25ClN7O3
SMILES
C[N+](C)(C)CC(=O)N/N=C(/C1C(=NN(C1=O)C2=CC=CC=C2)N)\C(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H24ClN7O3/c1-30(2,3)13-17(31)26-27-19(21(32)25-15-11-9-14(23)10-12-15)18-20(24)28-29(22(18)33)16-7-5-4-6-8-16/h4-12,18H,13H2,1-3H3,(H3-,24,25,26,28,31,32)/p+1
InChIKey
WBUXOQXZNWQODY-UHFFFAOYSA-O
Compound name
[2-[(2Z)-2-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(4-chloroanilino)-2-oxoethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.17075 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17803 209.8
[M+Na]+ 493.15997 213.1
[M-H]- 469.16347 219.5
[M+NH4]+ 488.20457 216.7
[M+K]+ 509.13391 203.5
[M+H-H2O]+ 453.16801 201.8
[M+HCOO]- 515.16895 228.5
[M+CH3COO]- 529.18460 241.4
[M+Na-2H]- 491.14542 213.5
[M]+ 470.17020 209.7
[M]- 470.17130 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.