CID 200707

2-pyridinemethanethiol, 1-oxide, hydrochloride

Structural Information

Molecular Formula

SMILES

C1=CC=[N+](C(=C1)CS)[O-]

InChI

InChI=1S/C6H7NOS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

InChIKey

PODQOUXRAPIHHY-UHFFFAOYSA-N

Compound name

(1-oxidopyridin-1-ium-2-yl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 141.02484 Da
Monoisotopic Mass: 0.0
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]+	142.03212	123.2
[M+Na]+	164.01406	132.4
[M-H]-	140.01756	125.0
[M+NH4]+	159.05866	143.4
[M+K]+	179.98800	125.4
[M+H-H2O]+	124.02210	122.5
[M+HCOO]-	186.02304	141.6
[M+CH3COO]-	200.03869	162.4
[M+Na-2H]-	161.99951	130.1
[M]+	141.02429	122.4
[M]-	141.02539	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe