CID 5371450

18368-66-6

Structural Information

Molecular Formula

SMILES

CC1=CC=CNC1=S

InChI

InChI=1S/C6H7NS/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

InChIKey

OXDOMAKPLZVHCE-UHFFFAOYSA-N

Compound name

3-methyl-1H-pyridine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 208
Patents: 125.02992 Da
Monoisotopic Mass: 1.2
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]+	126.037196	119.8
[M+Na]+	148.019138	129.7
[M-H]-	124.022644	121.6
[M+NH4]+	143.063743	141.1
[M+K]+	163.993078	126.0
[M+H-H2O]+	108.027180	114.7
[M+HCOO]-	170.028121	137.5
[M+CH3COO]-	184.043771	166.4
[M+Na-2H]-	146.004586	125.0
[M]+	125.02937142	119.1
[M]-	125.03046858	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe