CID 2779882

73840-42-3

Structural Information

Molecular Formula

C₁₂H₁₂NS

SMILES

C[N+]1=CC=C(C=C1)SC2=CC=CC=C2

InChI

InChI=1S/C12H12NS/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10H,1H3/q+1

InChIKey

DKSDMCYHJRHUOU-UHFFFAOYSA-N

Compound name

1-methyl-4-phenylsulfanylpyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 202.06905 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.07633	138.0
[M+Na]+	225.05827	156.1
[M+NH4]+	220.10287	149.7
[M+K]+	241.03221	145.9
[M-H]-	201.06177	145.4
[M+Na-2H]-	223.04372	150.0
[M]+	202.06850	143.8
[M]-	202.06960	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe