CID 710716

1-(3-chlorophenyl)-4-(3-nitrobenzoyl)piperazine

Structural Information

Molecular Formula
C17H16ClN3O3
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H16ClN3O3/c18-14-4-2-5-15(12-14)19-7-9-20(10-8-19)17(22)13-3-1-6-16(11-13)21(23)24/h1-6,11-12H,7-10H2
InChIKey
RBPFPQHWRXDLGK-UHFFFAOYSA-N
Compound name
[4-(3-chlorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

345.088 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09528 178.7
[M+Na]+ 368.07722 183.2
[M-H]- 344.08072 184.6
[M+NH4]+ 363.12182 188.1
[M+K]+ 384.05116 173.7
[M+H-H2O]+ 328.08526 172.9
[M+HCOO]- 390.08620 191.9
[M+CH3COO]- 404.10185 203.3
[M+Na-2H]- 366.06267 182.3
[M]+ 345.08745 174.9
[M]- 345.08855 174.9
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

No patent data available for this compound.