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]+ 316.169596 183.1
[M+Na]+ 338.151538 190.0
[M-H]- 314.155044 181.0
[M+NH4]+ 333.196143 197.2
[M+K]+ 354.125478 176.8
[M+H-H2O]+ 298.159580 169.5
[M+HCOO]- 360.160521 186.8
[M+CH3COO]- 374.176171 188.7
[M+Na-2H]- 336.136986 191.0
[M]+ 315.16177142 176.3
[M]- 315.16286858 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.