CID 11633918

Chembl120273

Structural Information

Molecular Formula
C23H24N4O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C23H24N4O4/c28-23(21-10-11-22(31-21)27(29)30)24-16-18-6-8-20(9-7-18)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-11H,12-17H2,(H,24,28)
InChIKey
XKBUIMKMLLOEAL-UHFFFAOYSA-N
Compound name
N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

420.17975 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18703 199.1
[M+Na]+ 443.16897 199.9
[M-H]- 419.17247 208.7
[M+NH4]+ 438.21357 203.9
[M+K]+ 459.14291 191.9
[M+H-H2O]+ 403.17701 191.2
[M+HCOO]- 465.17795 217.0
[M+CH3COO]- 479.19360 220.7
[M+Na-2H]- 441.15442 201.6
[M]+ 420.17920 194.2
[M]- 420.18030 194.2
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

patents stripe