CID 47006

64050-38-0

Structural Information

Molecular Formula
C20H31NO2
SMILES
CCCCCC1CCCCN1CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H31NO2/c1-2-3-5-13-19-14-8-9-15-21(19)16-10-17-23-20(22)18-11-6-4-7-12-18/h4,6-7,11-12,19H,2-3,5,8-10,13-17H2,1H3
InChIKey
SRZOHCZNOHUVHY-UHFFFAOYSA-N
Compound name
3-(2-pentylpiperidin-1-yl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.23547 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.24275 181.6
[M+Na]+ 340.22469 183.3
[M-H]- 316.22819 184.5
[M+NH4]+ 335.26929 194.0
[M+K]+ 356.19863 179.4
[M+H-H2O]+ 300.23273 172.0
[M+HCOO]- 362.23367 197.9
[M+CH3COO]- 376.24932 208.1
[M+Na-2H]- 338.21014 181.5
[M]+ 317.23492 180.7
[M]- 317.23602 180.7
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.