CID 3067901

3-hydroxy-1-methyl-2-methylene-3-(p-tolyl)quinuclidinium iodide

Structural Information

Molecular Formula
C16H22NO
SMILES
CC1=CC=C(C=C1)C2(C3CC[N+](C2=C)(CC3)C)O
InChI
InChI=1S/C16H22NO/c1-12-4-6-14(7-5-12)16(18)13(2)17(3)10-8-15(16)9-11-17/h4-7,15,18H,2,8-11H2,1,3H3/q+1
InChIKey
IGBYMCWOZIAOLB-UHFFFAOYSA-N
Compound name
1-methyl-2-methylidene-3-(4-methylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.17014 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17742 157.1
[M+Na]+ 267.15936 163.1
[M-H]- 243.16286 155.1
[M+NH4]+ 262.20396 180.9
[M+K]+ 283.13330 152.5
[M+H-H2O]+ 227.16740 152.5
[M+HCOO]- 289.16834 165.3
[M+CH3COO]- 303.18399 190.4
[M+Na-2H]- 265.14481 169.0
[M]+ 244.16959 155.3
[M]- 244.17069 155.3
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.