CID 3034072

6-mercaptonicotinamide

Structural Information

Molecular Formula
C6H6N2OS
SMILES
C1=CC(=S)NC=C1C(=O)N
InChI
InChI=1S/C6H6N2OS/c7-6(9)4-1-2-5(10)8-3-4/h1-3H,(H2,7,9)(H,8,10)
InChIKey
PWSJCBQLHHENIG-UHFFFAOYSA-N
Compound name
6-sulfanylidene-1H-pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

77
Patents

154.02008 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.02736 127.8
[M+Na]+ 177.00930 136.7
[M-H]- 153.01280 128.9
[M+NH4]+ 172.05390 146.9
[M+K]+ 192.98324 132.5
[M+H-H2O]+ 137.01734 122.0
[M+HCOO]- 199.01828 145.1
[M+CH3COO]- 213.03393 172.6
[M+Na-2H]- 174.99475 131.2
[M]+ 154.01953 125.4
[M]- 154.02063 125.4
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