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

literature stripe

Patent stripe

patents stripe