CID 11668614

Chembl115250

Structural Information

Molecular Formula
C22H22N4O4
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC(=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C22H22N4O4/c27-22(20-9-10-21(30-20)26(28)29)23-18-7-4-8-19(15-18)25-13-11-24(12-14-25)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2,(H,23,27)
InChIKey
ZTOUMZNDBOHTBT-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

406.1641 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17138 194.6
[M+Na]+ 429.15332 195.9
[M-H]- 405.15682 204.4
[M+NH4]+ 424.19792 200.0
[M+K]+ 445.12726 188.1
[M+H-H2O]+ 389.16136 186.9
[M+HCOO]- 451.16230 212.9
[M+CH3COO]- 465.17795 217.8
[M+Na-2H]- 427.13877 197.6
[M]+ 406.16355 189.4
[M]- 406.16465 189.4
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