CID 3040489

Icig 864

Structural Information

Molecular Formula
C21H22N2O
SMILES
C1CN(CC(C1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4
InChI
InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2
InChIKey
YDRMUTOHCRZGCL-UHFFFAOYSA-N
Compound name
1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.17322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.180496 176.9
[M+Na]+ 341.162438 183.5
[M-H]- 317.165944 183.0
[M+NH4]+ 336.207043 190.1
[M+K]+ 357.136378 175.8
[M+H-H2O]+ 301.170480 166.6
[M+HCOO]- 363.171421 194.0
[M+CH3COO]- 377.187071 186.5
[M+Na-2H]- 339.147886 178.9
[M]+ 318.17267142 173.3
[M]- 318.17376858 173.3
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

patents stripe