CID 66545121

Tert-butyl 4-[(2-fluoro-5-nitrophenyl)carbonyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C16H20FN3O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])F
InChI
InChI=1S/C16H20FN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-10-11(20(23)24)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
InChIKey
LWONAYYXJOZYRR-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-fluoro-5-nitrobenzoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1387 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14598 178.6
[M+Na]+ 376.12792 182.8
[M-H]- 352.13142 181.0
[M+NH4]+ 371.17252 187.8
[M+K]+ 392.10186 176.8
[M+H-H2O]+ 336.13596 173.7
[M+HCOO]- 398.13690 192.9
[M+CH3COO]- 412.15255 205.5
[M+Na-2H]- 374.11337 181.6
[M]+ 353.13815 174.6
[M]- 353.13925 174.6
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.