CID 3067905

3-hydroxy-1-methyl-2-methylene-3-(3,4-xylyl)quinuclidinium iodide

Structural Information

Molecular Formula
C17H24NO
SMILES
CC1=C(C=C(C=C1)C2(C3CC[N+](C2=C)(CC3)C)O)C
InChI
InChI=1S/C17H24NO/c1-12-5-6-16(11-13(12)2)17(19)14(3)18(4)9-7-15(17)8-10-18/h5-6,11,15,19H,3,7-10H2,1-2,4H3/q+1
InChIKey
LTNJKVDNWYLFGC-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylphenyl)-1-methyl-2-methylidene-1-azoniabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

258.1858 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19308 161.5
[M+Na]+ 281.17502 167.9
[M-H]- 257.17852 159.6
[M+NH4]+ 276.21962 185.0
[M+K]+ 297.14896 157.2
[M+H-H2O]+ 241.18306 157.0
[M+HCOO]- 303.18400 169.3
[M+CH3COO]- 317.19965 194.5
[M+Na-2H]- 279.16047 172.3
[M]+ 258.18525 160.4
[M]- 258.18635 160.4
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.