CID 66904879

828276-48-8

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC(=O)C1=CN=C(C=C1)SC
InChI
InChI=1S/C8H9NOS/c1-6(10)7-3-4-8(11-2)9-5-7/h3-5H,1-2H3
InChIKey
LNQOQKWARJEFRS-UHFFFAOYSA-N
Compound name
1-(6-methylsulfanylpyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

167.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 131.7
[M+Na]+ 190.02970 140.7
[M-H]- 166.03320 134.6
[M+NH4]+ 185.07430 151.8
[M+K]+ 206.00364 138.4
[M+H-H2O]+ 150.03774 125.6
[M+HCOO]- 212.03868 149.4
[M+CH3COO]- 226.05433 177.9
[M+Na-2H]- 188.01515 135.2
[M]+ 167.03993 134.4
[M]- 167.04103 134.4
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