CID 200473

1-(4-hydroxy-4-phenyl-4-(2-pyridyl)-2-butynyl)-1-methylpiperidinium bromide

Structural Information

Molecular Formula
C21H25N2O
SMILES
C[N+]1(CCCCC1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=N3)O
InChI
InChI=1S/C21H25N2O/c1-23(16-8-3-9-17-23)18-10-14-21(24,19-11-4-2-5-12-19)20-13-6-7-15-22-20/h2,4-7,11-13,15,24H,3,8-9,16-18H2,1H3/q+1
InChIKey
FBWAVKQBBMTIEZ-UHFFFAOYSA-N
Compound name
4-(1-methylpiperidin-1-ium-1-yl)-1-phenyl-1-pyridin-2-ylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1967 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20398 180.6
[M+Na]+ 344.18592 195.3
[M+NH4]+ 339.23052 187.1
[M+K]+ 360.15986 182.6
[M-H]- 320.18942 178.5
[M+Na-2H]- 342.17137 188.5
[M]+ 321.19615 181.9
[M]- 321.19725 181.9
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.