CID 676510

2-mercapto-4,6-dimethylnicotinonitrile

Structural Information

Molecular Formula
C8H8N2S
SMILES
CC1=CC(=C(C(=S)N1)C#N)C
InChI
InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKey
CZRHEROEPICLRO-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

143
Patents

164.04082 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.048096 135.2
[M+Na]+ 187.030038 147.6
[M-H]- 163.033544 137.6
[M+NH4]+ 182.074643 153.4
[M+K]+ 203.003978 143.5
[M+H-H2O]+ 147.038080 123.5
[M+HCOO]- 209.039021 149.0
[M+CH3COO]- 223.054671 188.7
[M+Na-2H]- 185.015486 137.7
[M]+ 164.04027142 130.9
[M]- 164.04136858 130.9
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