CID 44410853

Chembl209242

Structural Information

Molecular Formula
C18H21N5O6
SMILES
CCOC(=O)N1CCN(CC1)C2=NC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O6/c1-2-28-18(25)22-9-7-21(8-10-22)15-5-3-13(11-19-15)12-20-17(24)14-4-6-16(29-14)23(26)27/h3-6,11H,2,7-10,12H2,1H3,(H,20,24)
InChIKey
DAHPCXPEZCQILP-UHFFFAOYSA-N
Compound name
ethyl 4-[5-[[(5-nitrofuran-2-carbonyl)amino]methyl]pyridin-2-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.14917 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15645 191.2
[M+Na]+ 426.13839 193.0
[M-H]- 402.14189 197.3
[M+NH4]+ 421.18299 196.0
[M+K]+ 442.11233 187.5
[M+H-H2O]+ 386.14643 184.3
[M+HCOO]- 448.14737 208.1
[M+CH3COO]- 462.16302 215.5
[M+Na-2H]- 424.12384 194.0
[M]+ 403.14862 188.9
[M]- 403.14972 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.