CID 418423

3-quinuclidyl p-toluenesulfonate hydrochloride

Structural Information

Molecular Formula
C14H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C14H19NO3S/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15/h2-5,12,14H,6-10H2,1H3
InChIKey
OCWRKTTWVBYXAQ-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

281.10855 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 156.6
[M+Na]+ 304.09777 167.5
[M+NH4]+ 299.14237 166.6
[M+K]+ 320.07171 159.0
[M-H]- 280.10127 155.6
[M+Na-2H]- 302.08322 157.0
[M]+ 281.10800 158.4
[M]- 281.10910 158.4
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

patents stripe