CID 117608286

1628206-32-5

Structural Information

Molecular Formula
C13H16FN3O4
SMILES
COC(=O)N1CCN(CC1)CC2=C(C(=CC=C2)[N+](=O)[O-])F
InChI
InChI=1S/C13H16FN3O4/c1-21-13(18)16-7-5-15(6-8-16)9-10-3-2-4-11(12(10)14)17(19)20/h2-4H,5-9H2,1H3
InChIKey
QBSLBISOVGGPJO-UHFFFAOYSA-N
Compound name
methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

297.1125 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11978 165.3
[M+Na]+ 320.10172 170.3
[M-H]- 296.10522 167.5
[M+NH4]+ 315.14632 176.7
[M+K]+ 336.07566 163.8
[M+H-H2O]+ 280.10976 159.8
[M+HCOO]- 342.11070 182.6
[M+CH3COO]- 356.12635 195.7
[M+Na-2H]- 318.08717 168.9
[M]+ 297.11195 160.8
[M]- 297.11305 160.8
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