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

7
Patents

178.02008 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.027356 139.9
[M+Na]+ 201.009298 151.3
[M-H]- 177.012804 141.9
[M+NH4]+ 196.053903 157.0
[M+K]+ 216.983238 147.5
[M+H-H2O]+ 161.017340 127.7
[M+HCOO]- 223.018281 153.1
[M+CH3COO]- 237.033931 189.5
[M+Na-2H]- 198.994746 141.9
[M]+ 178.01953142 135.3
[M]- 178.02062858 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