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

24
Patents

180.03574 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 138.1
[M+Na]+ 203.024958 150.2
[M-H]- 179.028464 140.3
[M+NH4]+ 198.069563 155.6
[M+K]+ 218.998898 146.6
[M+H-H2O]+ 163.033000 126.1
[M+HCOO]- 225.033941 152.0
[M+CH3COO]- 239.049591 190.5
[M+Na-2H]- 201.010406 140.6
[M]+ 180.03519142 135.0
[M]- 180.03628858 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