CID 45246

63916-84-7

Structural Information

Molecular Formula
C21H33NO2
SMILES
CCCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H33NO2/c1-2-3-4-8-14-20-15-9-10-16-22(20)17-11-18-24-21(23)19-12-6-5-7-13-19/h5-7,12-13,20H,2-4,8-11,14-18H2,1H3
InChIKey
DTNVIQYPPCCDBY-UHFFFAOYSA-N
Compound name
3-(2-hexylpiperidin-1-yl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.25113 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.25841 186.1
[M+Na]+ 354.24035 187.3
[M-H]- 330.24385 188.8
[M+NH4]+ 349.28495 197.9
[M+K]+ 370.21429 183.2
[M+H-H2O]+ 314.24839 176.2
[M+HCOO]- 376.24933 202.0
[M+CH3COO]- 390.26498 211.1
[M+Na-2H]- 352.22580 185.4
[M]+ 331.25058 185.5
[M]- 331.25168 185.5
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.