CID 27691

3-mercaptopyridine

Structural Information

Molecular Formula
C5H5NS
SMILES
C1=CC(=CN=C1)S
InChI
InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H
InChIKey
FFWJHVGUAKWTKW-UHFFFAOYSA-N
Compound name
pyridine-3-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2209
Patents

111.01427 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.021546 115.6
[M+Na]+ 134.003488 125.3
[M-H]- 110.006994 118.7
[M+NH4]+ 129.048093 137.9
[M+K]+ 149.977428 123.4
[M+H-H2O]+ 94.011530 110.1
[M+HCOO]- 156.012471 135.0
[M+CH3COO]- 170.028121 165.9
[M+Na-2H]- 131.988936 122.5
[M]+ 111.01372142 116.8
[M]- 111.01481858 116.8
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