CID 11537241

2-furancarboxamide, n-[3-(4-methyl-1-piperazinyl)phenyl]-5-nitro-

Structural Information

Molecular Formula
C16H18N4O4
SMILES
CN1CCN(CC1)C2=CC=CC(=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O4/c1-18-7-9-19(10-8-18)13-4-2-3-12(11-13)17-16(21)14-5-6-15(24-14)20(22)23/h2-6,11H,7-10H2,1H3,(H,17,21)
InChIKey
ORLMGKXNLDGPBF-UHFFFAOYSA-N
Compound name
N-[3-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

330.1328 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14008 174.8
[M+Na]+ 353.12202 178.2
[M-H]- 329.12552 182.3
[M+NH4]+ 348.16662 184.3
[M+K]+ 369.09596 171.9
[M+H-H2O]+ 313.13006 169.2
[M+HCOO]- 375.13100 194.2
[M+CH3COO]- 389.14665 203.7
[M+Na-2H]- 351.10747 178.8
[M]+ 330.13225 170.4
[M]- 330.13335 170.4
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