CID 3048593

Nu-1094

Structural Information

Molecular Formula
C19H30N2O2
SMILES
CCCCN1CCC(CC1)(CC2=CC=CC(=N2)C)OC(=O)CC
InChI
InChI=1S/C19H30N2O2/c1-4-6-12-21-13-10-19(11-14-21,23-18(22)5-2)15-17-9-7-8-16(3)20-17/h7-9H,4-6,10-15H2,1-3H3
InChIKey
JSCWPIWKJBTOBB-UHFFFAOYSA-N
Compound name
[1-butyl-4-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.23074 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.238016 180.4
[M+Na]+ 341.219958 184.5
[M-H]- 317.223464 182.9
[M+NH4]+ 336.264563 193.8
[M+K]+ 357.193898 181.1
[M+H-H2O]+ 301.228000 170.9
[M+HCOO]- 363.228941 195.7
[M+CH3COO]- 377.244591 208.5
[M+Na-2H]- 339.205406 181.3
[M]+ 318.23019142 180.4
[M]- 318.23128858 180.4
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.