CID 10006571

1-methyl-2-(2-(methylthio)-2-piperidinovinyl)pyridinium iodide

Structural Information

Molecular Formula
C14H21N2S
SMILES
C[N+]1=CC=CC=C1/C=C(/N2CCCCC2)\SC
InChI
InChI=1S/C14H21N2S/c1-15-9-7-4-8-13(15)12-14(17-2)16-10-5-3-6-11-16/h4,7-9,12H,3,5-6,10-11H2,1-2H3/q+1
InChIKey
QDQCXIHDMNAIDC-UHFFFAOYSA-N
Compound name
1-methyl-2-[(Z)-2-methylsulfanyl-2-piperidin-1-ylethenyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.14255 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14983 157.5
[M+Na]+ 272.13177 162.3
[M-H]- 248.13527 160.7
[M+NH4]+ 267.17637 172.1
[M+K]+ 288.10571 152.4
[M+H-H2O]+ 232.13981 151.7
[M+HCOO]- 294.14075 168.9
[M+CH3COO]- 308.15640 186.0
[M+Na-2H]- 270.11722 160.0
[M]+ 249.14200 153.1
[M]- 249.14310 153.1
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.