CID 1570

Pyrithione

Structural Information

Molecular Formula

SMILES

C1=CC(=S)N(C=C1)O

InChI

InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H

InChIKey

YBBJKCMMCRQZMA-UHFFFAOYSA-N

Compound name

1-hydroxypyridine-2-thione

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 526
References: 42799
Patents: 127.009186 Da
Monoisotopic Mass: 0.5
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]+	128.016462	119.1
[M+Na]+	149.998404	129.3
[M-H]-	126.001910	121.0
[M+NH4]+	145.043009	140.2
[M+K]+	165.972344	126.2
[M+H-H2O]+	110.006446	113.9
[M+HCOO]-	172.007387	137.3
[M+CH3COO]-	186.023037	165.4
[M+Na-2H]-	147.983852	124.7
[M]+	127.00863742	119.5
[M]-	127.00973458	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe