CID 47005

64050-37-9

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C
InChI
InChI=1S/C21H33NO3/c1-3-4-7-16-24-20-12-10-19(11-13-20)21(23)25-17-8-15-22-14-6-5-9-18(22)2/h10-13,18H,3-9,14-17H2,1-2H3
InChIKey
LUEYGEDBAGAETN-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.253306 188.8
[M+Na]+ 370.235248 190.9
[M-H]- 346.238754 192.0
[M+NH4]+ 365.279853 200.2
[M+K]+ 386.209188 187.5
[M+H-H2O]+ 330.243290 179.0
[M+HCOO]- 392.244231 204.9
[M+CH3COO]- 406.259881 214.3
[M+Na-2H]- 368.220696 187.5
[M]+ 347.24548142 190.2
[M]- 347.24657858 190.2
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.