CID 2723788

Thioisonicotinamide

Structural Information

Molecular Formula
C6H6N2S
SMILES
C1=CN=CC=C1C(=S)N
InChI
InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
InChIKey
KPIIGXWUNXGGCP-UHFFFAOYSA-N
Compound name
pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

678
Patents

138.02516 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03244 124.5
[M+Na]+ 161.01438 132.7
[M-H]- 137.01788 126.7
[M+NH4]+ 156.05898 144.8
[M+K]+ 176.98832 129.7
[M+H-H2O]+ 121.02242 118.3
[M+HCOO]- 183.02336 143.0
[M+CH3COO]- 197.03901 172.8
[M+Na-2H]- 158.99983 129.1
[M]+ 138.02461 122.9
[M]- 138.02571 122.9
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