CID 2745803

6-acetyl-2-mercapto-nicotinonitrile

Structural Information

Molecular Formula
C8H6N2OS
SMILES
CC(=O)C1=CC=C(C(=S)N1)C#N
InChI
InChI=1S/C8H6N2OS/c1-5(11)7-3-2-6(4-9)8(12)10-7/h2-3H,1H3,(H,10,12)
InChIKey
BMIYKADARYWNMG-UHFFFAOYSA-N
Compound name
6-acetyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

178.02008 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 139.9
[M+Na]+ 201.00930 151.3
[M-H]- 177.01280 141.9
[M+NH4]+ 196.05390 157.0
[M+K]+ 216.98324 147.5
[M+H-H2O]+ 161.01734 127.7
[M+HCOO]- 223.01828 153.1
[M+CH3COO]- 237.03393 189.5
[M+Na-2H]- 198.99475 141.9
[M]+ 178.01953 135.3
[M]- 178.02063 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe