CID 49000

Alpha-methyl-gamma-(3-methylpiperidino)propyl benzoate hydrochloride

Structural Information

Molecular Formula
C17H25NO2
SMILES
CC1CCCN(C1)CCC(C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO2/c1-14-7-6-11-18(13-14)12-10-15(2)20-17(19)16-8-4-3-5-9-16/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3
InChIKey
BQWVOKLXZNNHMU-UHFFFAOYSA-N
Compound name
4-(3-methylpiperidin-1-yl)butan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 168.1
[M+Na]+ 298.17776 170.9
[M-H]- 274.18126 171.7
[M+NH4]+ 293.22236 182.2
[M+K]+ 314.15170 168.2
[M+H-H2O]+ 258.18580 159.3
[M+HCOO]- 320.18674 184.4
[M+CH3COO]- 334.20239 200.1
[M+Na-2H]- 296.16321 168.4
[M]+ 275.18799 165.6
[M]- 275.18909 165.6
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.