CID 49033

P-butoxybenzoic acid 3-(3-methylpiperidino)butyl ester hydrochloride

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OCCC(C)N2CCCC(C2)C
InChI
InChI=1S/C21H33NO3/c1-4-5-14-24-20-10-8-19(9-11-20)21(23)25-15-12-18(3)22-13-6-7-17(2)16-22/h8-11,17-18H,4-7,12-16H2,1-3H3
InChIKey
ZRQQTODQHJXDJZ-UHFFFAOYSA-N
Compound name
3-(3-methylpiperidin-1-yl)butyl 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.25331 188.8
[M+Na]+ 370.23525 190.6
[M-H]- 346.23875 192.0
[M+NH4]+ 365.27985 200.1
[M+K]+ 386.20919 187.7
[M+H-H2O]+ 330.24329 179.2
[M+HCOO]- 392.24423 203.9
[M+CH3COO]- 406.25988 215.1
[M+Na-2H]- 368.22070 186.3
[M]+ 347.24548 189.5
[M]- 347.24658 189.5
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.