CID 5275294

2-furancarboxamide, 5-nitro-n-[[4-(1-piperazinyl)phenyl]methyl]-

Structural Information

Molecular Formula
C16H18N4O4
SMILES
C1CN(CCN1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O4/c21-16(14-5-6-15(24-14)20(22)23)18-11-12-1-3-13(4-2-12)19-9-7-17-8-10-19/h1-6,17H,7-11H2,(H,18,21)
InChIKey
YMZPVCCKNHQHRZ-UHFFFAOYSA-N
Compound name
5-nitro-N-[(4-piperazin-1-ylphenyl)methyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

330.1328 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14008 173.4
[M+Na]+ 353.12202 175.4
[M-H]- 329.12552 179.1
[M+NH4]+ 348.16662 181.9
[M+K]+ 369.09596 168.3
[M+H-H2O]+ 313.13006 167.8
[M+HCOO]- 375.13100 191.4
[M+CH3COO]- 389.14665 200.0
[M+Na-2H]- 351.10747 177.8
[M]+ 330.13225 166.8
[M]- 330.13335 166.8
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

patents stripe