CID 44410852

Chembl382897

Structural Information

Molecular Formula
C18H20N4O6
SMILES
COC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H20N4O6/c1-27-18(24)21-10-8-20(9-11-21)14-4-2-13(3-5-14)12-19-17(23)15-6-7-16(28-15)22(25)26/h2-7H,8-12H2,1H3,(H,19,23)
InChIKey
WIDWXJDDEQVTKG-UHFFFAOYSA-N
Compound name
methyl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.13828 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14556 188.0
[M+Na]+ 411.12750 190.0
[M-H]- 387.13100 195.4
[M+NH4]+ 406.17210 194.8
[M+K]+ 427.10144 184.7
[M+H-H2O]+ 371.13554 182.0
[M+HCOO]- 433.13648 206.3
[M+CH3COO]- 447.15213 212.7
[M+Na-2H]- 409.11295 190.6
[M]+ 388.13773 185.5
[M]- 388.13883 185.5
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

No patent data available for this compound.