CID 45231

3-(2'-methylpiperidino)propyl p-sec-butoxybenzoate

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCC(C)OC1=CC=C(C=C1)C(=O)OCCCN2CCCCC2C
InChI
InChI=1S/C20H31NO3/c1-4-17(3)24-19-11-9-18(10-12-19)20(22)23-15-7-14-21-13-6-5-8-16(21)2/h9-12,16-17H,4-8,13-15H2,1-3H3
InChIKey
VVFLDPAQGSOAKR-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-butan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.2304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.237676 184.3
[M+Na]+ 356.219618 186.6
[M-H]- 332.223124 187.7
[M+NH4]+ 351.264223 196.2
[M+K]+ 372.193558 183.9
[M+H-H2O]+ 316.227660 174.9
[M+HCOO]- 378.228601 199.7
[M+CH3COO]- 392.244251 212.2
[M+Na-2H]- 354.205066 182.4
[M]+ 333.22985142 184.7
[M]- 333.23094858 184.7
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.