CID 11618647

Chembl381274

Structural Information

Molecular Formula
C22H23N5O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC=C(C=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O4/c28-22(19-7-9-21(31-19)27(29)30)24-15-18-6-8-20(23-14-18)26-12-10-25(11-13-26)16-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,24,28)
InChIKey
LTDCTLMHZPMQSC-UHFFFAOYSA-N
Compound name
N-[[6-(4-benzylpiperazin-1-yl)pyridin-3-yl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

421.17502 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18230 197.6
[M+Na]+ 444.16424 198.9
[M-H]- 420.16774 206.2
[M+NH4]+ 439.20884 201.0
[M+K]+ 460.13818 190.7
[M+H-H2O]+ 404.17228 189.1
[M+HCOO]- 466.17322 214.6
[M+CH3COO]- 480.18887 220.6
[M+Na-2H]- 442.14969 201.0
[M]+ 421.17447 192.8
[M]- 421.17557 192.8
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.