CID 81675

1-benzyl-n-(2-nitrophenyl)piperidin-4-amine

Structural Information

Molecular Formula
C18H21N3O2
SMILES
C1CN(CCC1NC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C18H21N3O2/c22-21(23)18-9-5-4-8-17(18)19-16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2
InChIKey
YZKQBUWNKRTZQC-UHFFFAOYSA-N
Compound name
1-benzyl-N-(2-nitrophenyl)piperidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

20
Patents

311.1634 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 171.9
[M+Na]+ 334.152618 173.9
[M-H]- 310.156124 178.8
[M+NH4]+ 329.197223 182.8
[M+K]+ 350.126558 165.1
[M+H-H2O]+ 294.160660 165.8
[M+HCOO]- 356.161601 192.5
[M+CH3COO]- 370.177251 202.3
[M+Na-2H]- 332.138066 177.6
[M]+ 311.16285142 164.7
[M]- 311.16394858 164.7
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