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]+ 304.169596 175.8
[M+Na]+ 326.151538 184.3
[M-H]- 302.155044 180.1
[M+NH4]+ 321.196143 187.2
[M+K]+ 342.125478 174.8
[M+H-H2O]+ 286.159580 160.2
[M+HCOO]- 348.160521 188.4
[M+CH3COO]- 362.176171 183.9
[M+Na-2H]- 324.136986 176.1
[M]+ 303.16177142 166.4
[M]- 303.16286858 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.