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]+ 354.145976 178.6
[M+Na]+ 376.127918 182.8
[M-H]- 352.131424 181.0
[M+NH4]+ 371.172523 187.8
[M+K]+ 392.101858 176.8
[M+H-H2O]+ 336.135960 173.7
[M+HCOO]- 398.136901 192.9
[M+CH3COO]- 412.152551 205.5
[M+Na-2H]- 374.113366 181.6
[M]+ 353.13815142 174.6
[M]- 353.13924858 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.