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]+ 346.095276 178.7
[M+Na]+ 368.077218 183.2
[M-H]- 344.080724 184.6
[M+NH4]+ 363.121823 188.1
[M+K]+ 384.051158 173.7
[M+H-H2O]+ 328.085260 172.9
[M+HCOO]- 390.086201 191.9
[M+CH3COO]- 404.101851 203.3
[M+Na-2H]- 366.062666 182.3
[M]+ 345.08745142 174.9
[M]- 345.08854858 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.