CID 5275301

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

Structural Information

Molecular Formula
C19H21FN4O6
SMILES
CCOC(=O)N1CCN(CC1)C2=C(C=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-])F
InChI
InChI=1S/C19H21FN4O6/c1-2-29-19(26)23-9-7-22(8-10-23)15-4-3-13(11-14(15)20)12-21-18(25)16-5-6-17(30-16)24(27)28/h3-6,11H,2,7-10,12H2,1H3,(H,21,25)
InChIKey
ADXYCAPNKAQESP-UHFFFAOYSA-N
Compound name
ethyl 4-[2-fluoro-4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1445 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15178 195.6
[M+Na]+ 443.13372 198.1
[M-H]- 419.13722 201.8
[M+NH4]+ 438.17832 201.4
[M+K]+ 459.10766 192.1
[M+H-H2O]+ 403.14176 188.8
[M+HCOO]- 465.14270 212.5
[M+CH3COO]- 479.15835 219.5
[M+Na-2H]- 441.11917 196.5
[M]+ 420.14395 192.8
[M]- 420.14505 192.8
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.