CID 3047378

63445-67-0

Structural Information

Molecular Formula
C21H21NO
SMILES
CC1C(N(CCC1=O)CC#CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO/c1-17-20(23)14-16-22(21(17)19-12-6-3-7-13-19)15-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-13,17,21H,14-16H2,1H3
InChIKey
QTZVYTFQZULMJF-UHFFFAOYSA-N
Compound name
3-methyl-2-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.16232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16960 175.8
[M+Na]+ 326.15154 184.3
[M-H]- 302.15504 180.1
[M+NH4]+ 321.19614 187.2
[M+K]+ 342.12548 174.8
[M+H-H2O]+ 286.15958 160.2
[M+HCOO]- 348.16052 188.4
[M+CH3COO]- 362.17617 183.9
[M+Na-2H]- 324.13699 176.1
[M]+ 303.16177 166.4
[M]- 303.16287 166.4
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.