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

2651
Patents

155.99934 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.006616 124.2
[M+Na]+ 178.988558 132.9
[M-H]- 154.992064 126.0
[M+NH4]+ 174.033163 142.9
[M+K]+ 194.962498 125.3
[M+H-H2O]+ 138.996600 123.0
[M+HCOO]- 200.997541 143.3
[M+CH3COO]- 215.013191 164.4
[M+Na-2H]- 176.974006 131.1
[M]+ 155.99879142 121.4
[M]- 155.99988858 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe