CID 684060

2-mercapto-4,5,6-trimethylnicotinonitrile

Structural Information

Molecular Formula
C9H10N2S
SMILES
CC1=C(NC(=S)C(=C1C)C#N)C
InChI
InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
InChIKey
PLYXVRVYCQKRHS-UHFFFAOYSA-N
Compound name
4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

178.05647 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.063746 138.5
[M+Na]+ 201.045688 151.2
[M-H]- 177.049194 141.0
[M+NH4]+ 196.090293 156.5
[M+K]+ 217.019628 147.0
[M+H-H2O]+ 161.053730 126.9
[M+HCOO]- 223.054671 152.0
[M+CH3COO]- 237.070321 192.5
[M+Na-2H]- 199.031136 140.0
[M]+ 178.05592142 134.9
[M]- 178.05701858 134.9
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