CID 482257

Ethanone, 2-(methylsulfinyl)-1-(3-pyridinyl)-

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CS(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-3-2-4-9-5-7/h2-5H,6H2,1H3
InChIKey
AYJZEYVVBOPHID-UHFFFAOYSA-N
Compound name
2-methylsulfinyl-1-pyridin-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

183.0354 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 135.4
[M+Na]+ 206.02462 143.4
[M-H]- 182.02812 138.0
[M+NH4]+ 201.06922 154.3
[M+K]+ 221.99856 141.4
[M+H-H2O]+ 166.03266 129.1
[M+HCOO]- 228.03360 152.6
[M+CH3COO]- 242.04925 178.8
[M+Na-2H]- 204.01007 138.5
[M]+ 183.03485 137.9
[M]- 183.03595 137.9
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.