CID 113312

63512-52-7

Structural Information

Molecular Formula
C13H14NS
SMILES
CC[N+]1=CC=C(C=C1)SC2=CC=CC=C2
InChI
InChI=1S/C13H14NS/c1-2-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h3-11H,2H2,1H3/q+1
InChIKey
PXZBWGXEGKPHJX-UHFFFAOYSA-N
Compound name
1-ethyl-4-phenylsulfanylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0847 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09198 146.1
[M+Na]+ 239.07392 154.5
[M-H]- 215.07742 152.0
[M+NH4]+ 234.11852 163.7
[M+K]+ 255.04786 144.4
[M+H-H2O]+ 199.08196 141.3
[M+HCOO]- 261.08290 164.2
[M+CH3COO]- 275.09855 180.3
[M+Na-2H]- 237.05937 152.9
[M]+ 216.08415 146.5
[M]- 216.08525 146.5
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.