CID 3065122

Benzenemethanol, alpha-(1-azabicyclo(2.2.2)oct-2-en-3-ylethynyl)-alpha-phenyl-, hydrochloride

Structural Information

Molecular Formula
C22H21NO
SMILES
C1CN2CCC1C(=C2)C#CC(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H21NO/c24-22(20-7-3-1-4-8-20,21-9-5-2-6-10-21)14-11-19-17-23-15-12-18(19)13-16-23/h1-10,17-18,24H,12-13,15-16H2
InChIKey
WFEMCLKUVKUDAH-UHFFFAOYSA-N
Compound name
3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1,1-diphenylprop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.16232 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16960 183.1
[M+Na]+ 338.15154 190.0
[M-H]- 314.15504 181.0
[M+NH4]+ 333.19614 197.2
[M+K]+ 354.12548 176.8
[M+H-H2O]+ 298.15958 169.5
[M+HCOO]- 360.16052 186.8
[M+CH3COO]- 374.17617 188.7
[M+Na-2H]- 336.13699 191.0
[M]+ 315.16177 176.3
[M]- 315.16287 176.3
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

No patent data available for this compound.