CID 3064348

1-(6-nitrohexyl)4-acetoxy-4-phenylpiperidine hydrobromide

Structural Information

Molecular Formula
C20H30N2O4
SMILES
CCC(=O)OC1(CCN(CC1)CCCCCC[N+](=O)[O-])C2=CC=CC=C2
InChI
InChI=1S/C20H30N2O4/c1-2-19(23)26-20(18-10-6-5-7-11-18)12-16-21(17-13-20)14-8-3-4-9-15-22(24)25/h5-7,10-11H,2-4,8-9,12-17H2,1H3
InChIKey
PYJPOTWSSZJLRT-UHFFFAOYSA-N
Compound name
[1-(6-nitrohexyl)-4-phenylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.22055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.227826 190.9
[M+Na]+ 385.209768 191.9
[M-H]- 361.213274 194.1
[M+NH4]+ 380.254373 202.4
[M+K]+ 401.183708 184.9
[M+H-H2O]+ 345.217810 186.2
[M+HCOO]- 407.218751 208.2
[M+CH3COO]- 421.234401 209.0
[M+Na-2H]- 383.195216 193.5
[M]+ 362.22000142 189.1
[M]- 362.22109858 189.1
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.