CID 205225

3-pyridinemethanethiol

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)CS

InChI

InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChIKey

MBXKCLHOVPXMCJ-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethanethiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 608
Patents: 125.02992 Da
Monoisotopic Mass: 1.0
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]+	126.03720	120.1
[M+Na]+	148.01914	129.3
[M-H]-	124.02264	123.0
[M+NH4]+	143.06374	141.9
[M+K]+	163.99308	127.3
[M+H-H2O]+	108.02718	114.4
[M+HCOO]-	170.02812	139.2
[M+CH3COO]-	184.04377	169.0
[M+Na-2H]-	146.00459	126.5
[M]+	125.02937	121.7
[M]-	125.03047	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe