CID 16217873

870703-73-4

Structural Information

Molecular Formula
C17H23N3O6
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)14-6-5-12(20(23)24)11-13(14)15(21)25-4/h5-6,11H,7-10H2,1-4H3
InChIKey
WXDHETYREQPFEV-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-methoxycarbonyl-4-nitrophenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

365.1587 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16598 183.0
[M+Na]+ 388.14792 186.4
[M-H]- 364.15142 186.6
[M+NH4]+ 383.19252 191.6
[M+K]+ 404.12186 181.4
[M+H-H2O]+ 348.15596 178.8
[M+HCOO]- 410.15690 198.2
[M+CH3COO]- 424.17255 208.0
[M+Na-2H]- 386.13337 186.4
[M]+ 365.15815 181.8
[M]- 365.15925 181.8
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

patents stripe