CID 754118

1-(4-fluorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine

Structural Information

Molecular Formula
C15H16FN3O3
SMILES
C1CN(CCN1CC2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)F
InChI
InChI=1S/C15H16FN3O3/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2
InChIKey
CZXYSJYIXZQXRG-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

305.11758 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12486 168.3
[M+Na]+ 328.10680 173.4
[M-H]- 304.11030 174.5
[M+NH4]+ 323.15140 179.4
[M+K]+ 344.08074 166.4
[M+H-H2O]+ 288.11484 162.2
[M+HCOO]- 350.11578 186.7
[M+CH3COO]- 364.13143 197.1
[M+Na-2H]- 326.09225 172.2
[M]+ 305.11703 163.3
[M]- 305.11813 163.3
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