CID 45230

3-(2-methylpiperidin-1-yl)propyl 4-butoxybenzoate

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C
InChI
InChI=1S/C20H31NO3/c1-3-4-15-23-19-11-9-18(10-12-19)20(22)24-16-7-14-21-13-6-5-8-17(21)2/h9-12,17H,3-8,13-16H2,1-2H3
InChIKey
PGDPFMRYKOURHD-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.2304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 184.4
[M+Na]+ 356.21962 186.9
[M-H]- 332.22312 187.7
[M+NH4]+ 351.26422 196.4
[M+K]+ 372.19356 183.7
[M+H-H2O]+ 316.22766 174.8
[M+HCOO]- 378.22860 200.8
[M+CH3COO]- 392.24425 211.3
[M+Na-2H]- 354.20507 183.6
[M]+ 333.22985 185.4
[M]- 333.23095 185.4
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.