CID 11339025

Isopropyl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C20H24N4O6
SMILES
CC(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C20H24N4O6/c1-14(2)29-20(26)23-11-9-22(10-12-23)16-5-3-15(4-6-16)13-21-19(25)17-7-8-18(30-17)24(27)28/h3-8,14H,9-13H2,1-2H3,(H,21,25)
InChIKey
OMURNURXTHAWJZ-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.1696 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17688 196.6
[M+Na]+ 439.15882 197.4
[M-H]- 415.16232 203.7
[M+NH4]+ 434.20342 202.2
[M+K]+ 455.13276 192.3
[M+H-H2O]+ 399.16686 190.6
[M+HCOO]- 461.16780 213.2
[M+CH3COO]- 475.18345 219.4
[M+Na-2H]- 437.14427 197.2
[M]+ 416.16905 194.1
[M]- 416.17015 194.1
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.