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]+ 363.22783 190.9
[M+Na]+ 385.20977 191.9
[M-H]- 361.21327 194.1
[M+NH4]+ 380.25437 202.4
[M+K]+ 401.18371 184.9
[M+H-H2O]+ 345.21781 186.2
[M+HCOO]- 407.21875 208.2
[M+CH3COO]- 421.23440 209.0
[M+Na-2H]- 383.19522 193.5
[M]+ 362.22000 189.1
[M]- 362.22110 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.