CID 482260

2-methylsulfanyl-1-(3-pyridyl)ethanone

Structural Information

Molecular Formula
C8H9NOS
SMILES
CSCC(=O)C1=CN=CC=C1
InChI
InChI=1S/C8H9NOS/c1-11-6-8(10)7-3-2-4-9-5-7/h2-5H,6H2,1H3
InChIKey
VPAQLZGHJBLSHL-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1-pyridin-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

167.04048 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 132.3
[M+Na]+ 190.02970 140.5
[M-H]- 166.03320 134.9
[M+NH4]+ 185.07430 152.1
[M+K]+ 206.00364 138.2
[M+H-H2O]+ 150.03774 126.0
[M+HCOO]- 212.03868 150.1
[M+CH3COO]- 226.05433 176.8
[M+Na-2H]- 188.01515 136.5
[M]+ 167.03993 134.7
[M]- 167.04103 134.7
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

No patent data available for this compound.