CID 11501079

Chembl177411

Structural Information

Molecular Formula
C17H20N4O4
SMILES
CN1CCN(CC1)C2=CC=CC(=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H20N4O4/c1-19-7-9-20(10-8-19)14-4-2-3-13(11-14)12-18-17(22)15-5-6-16(25-15)21(23)24/h2-6,11H,7-10,12H2,1H3,(H,18,22)
InChIKey
OFZSCUBRMRBITQ-UHFFFAOYSA-N
Compound name
N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

344.14847 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15575 179.4
[M+Na]+ 367.13769 182.3
[M-H]- 343.14119 186.7
[M+NH4]+ 362.18229 188.3
[M+K]+ 383.11163 175.8
[M+H-H2O]+ 327.14573 173.6
[M+HCOO]- 389.14667 198.5
[M+CH3COO]- 403.16232 206.6
[M+Na-2H]- 365.12314 182.9
[M]+ 344.14792 175.4
[M]- 344.14902 175.4
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