CID 11749997

Chembl207968

Structural Information

Molecular Formula
C19H22N4O6
SMILES
CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C19H22N4O6/c1-2-28-19(25)22-11-9-21(10-12-22)15-5-3-14(4-6-15)13-20-18(24)16-7-8-17(29-16)23(26)27/h3-8H,2,9-13H2,1H3,(H,20,24)
InChIKey
KCUQVOHMZNWECA-UHFFFAOYSA-N
Compound name
ethyl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

402.15393 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16121 192.6
[M+Na]+ 425.14315 194.1
[M-H]- 401.14665 199.7
[M+NH4]+ 420.18775 198.8
[M+K]+ 441.11709 188.6
[M+H-H2O]+ 385.15119 186.4
[M+HCOO]- 447.15213 210.5
[M+CH3COO]- 461.16778 215.6
[M+Na-2H]- 423.12860 194.7
[M]+ 402.15338 190.4
[M]- 402.15448 190.4
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