CID 44410926

Chembl206899

Structural Information

Molecular Formula
C20H22N4O6
SMILES
C=CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C20H22N4O6/c1-2-13-29-20(26)23-11-9-22(10-12-23)16-5-3-15(4-6-16)14-21-19(25)17-7-8-18(30-17)24(27)28/h2-8H,1,9-14H2,(H,21,25)
InChIKey
PIFLEBBCFXEHEY-UHFFFAOYSA-N
Compound name
prop-2-enyl 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

414.15393 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16121 196.5
[M+Na]+ 437.14315 197.8
[M-H]- 413.14665 203.5
[M+NH4]+ 432.18775 202.1
[M+K]+ 453.11709 191.6
[M+H-H2O]+ 397.15119 190.2
[M+HCOO]- 459.15213 214.2
[M+CH3COO]- 473.16778 217.8
[M+Na-2H]- 435.12860 198.0
[M]+ 414.15338 193.9
[M]- 414.15448 193.9
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.