CID 765516

1-[(3-nitrophenyl)methyl]-4-phenylpiperazine

Structural Information

Molecular Formula
C17H19N3O2
SMILES
C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H19N3O2/c21-20(22)17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKey
HUCRAJMTPDPXSU-UHFFFAOYSA-N
Compound name
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

297.14774 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.155016 169.6
[M+Na]+ 320.136958 173.0
[M-H]- 296.140464 175.5
[M+NH4]+ 315.181563 180.1
[M+K]+ 336.110898 164.2
[M+H-H2O]+ 280.145000 163.1
[M+HCOO]- 342.145941 188.2
[M+CH3COO]- 356.161591 197.3
[M+Na-2H]- 318.122406 175.5
[M]+ 297.14719142 163.1
[M]- 297.14828858 163.1
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