CID 11105949

57663-05-5

Structural Information

Molecular Formula
C8H8N2OS
SMILES
CC1=CC(=C(C(=O)N1)C#N)SC
InChI
InChI=1S/C8H8N2OS/c1-5-3-7(12-2)6(4-9)8(11)10-5/h3H,1-2H3,(H,10,11)
InChIKey
KJWULASGLHQJBX-UHFFFAOYSA-N
Compound name
6-methyl-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

180.03574 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04302 138.1
[M+Na]+ 203.02496 150.2
[M-H]- 179.02846 140.3
[M+NH4]+ 198.06956 155.6
[M+K]+ 218.99890 146.6
[M+H-H2O]+ 163.03300 126.1
[M+HCOO]- 225.03394 152.0
[M+CH3COO]- 239.04959 190.5
[M+Na-2H]- 201.01041 140.6
[M]+ 180.03519 135.0
[M]- 180.03629 135.0
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