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 187.1
[M+Na]+ 344.18592 193.1
[M-H]- 320.18942 188.4
[M+NH4]+ 339.23052 196.8
[M+K]+ 360.15986 178.5
[M+H-H2O]+ 304.19396 173.2
[M+HCOO]- 366.19490 194.8
[M+CH3COO]- 380.21055 201.8
[M+Na-2H]- 342.17137 192.0
[M]+ 321.19615 174.3
[M]- 321.19725 174.3
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.