CID 66545126

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

Structural Information

Molecular Formula
C16H20ClN3O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H20ClN3O5/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
RASQJXBIQRHSRB-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-chloro-5-nitrobenzoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.10916 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11644 182.0
[M+Na]+ 392.09838 186.5
[M-H]- 368.10188 185.5
[M+NH4]+ 387.14298 191.4
[M+K]+ 408.07232 179.7
[M+H-H2O]+ 352.10642 178.8
[M+HCOO]- 414.10736 192.8
[M+CH3COO]- 428.12301 206.5
[M+Na-2H]- 390.08383 185.0
[M]+ 369.10861 181.3
[M]- 369.10971 181.3
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.