CID 819358

2-mercapto-3-nitropyridine

Structural Information

Molecular Formula

C₅H₄N₂O₂S

SMILES

C1=CNC(=S)C(=C1)[N+](=O)[O-]

InChI

InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)

InChIKey

LKNPLDRVWHXGKZ-UHFFFAOYSA-N

Compound name

3-nitro-1H-pyridine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2783
Patents: 155.99934 Da
Monoisotopic Mass: 0.8
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]+	157.00662	124.2
[M+Na]+	178.98856	132.9
[M-H]-	154.99206	126.0
[M+NH4]+	174.03316	142.9
[M+K]+	194.96250	125.3
[M+H-H2O]+	138.99660	123.0
[M+HCOO]-	200.99754	143.3
[M+CH3COO]-	215.01319	164.4
[M+Na-2H]-	176.97401	131.1
[M]+	155.99879	121.4
[M]-	155.99989	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe