CID 4839

Piperidolate

Structural Information

Molecular Formula
C21H25NO2
SMILES
CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
InChIKey
KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Compound name
(1-ethylpiperidin-3-yl) 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

25
References

673
Patents

323.18854 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 179.5
[M+Na]+ 346.17776 181.7
[M-H]- 322.18126 186.0
[M+NH4]+ 341.22236 190.9
[M+K]+ 362.15170 177.5
[M+H-H2O]+ 306.18580 169.0
[M+HCOO]- 368.18674 195.7
[M+CH3COO]- 382.20239 207.9
[M+Na-2H]- 344.16321 180.1
[M]+ 323.18799 175.5
[M]- 323.18909 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe