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-methylsulfanyl-3-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

167.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 131.7
[M+Na]+ 190.029698 140.7
[M-H]- 166.033204 134.6
[M+NH4]+ 185.074303 151.8
[M+K]+ 206.003638 138.4
[M+H-H2O]+ 150.037740 125.6
[M+HCOO]- 212.038681 149.4
[M+CH3COO]- 226.054331 177.9
[M+Na-2H]- 188.015146 135.2
[M]+ 167.03993142 134.4
[M]- 167.04102858 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