CID 2736945

1-(6-methylpyridin-2-yl)-2-(methylsulfonyl)ethanone

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC1=NC(=CC=C1)C(=O)CS(=O)(=O)C
InChI
InChI=1S/C9H11NO3S/c1-7-4-3-5-8(10-7)9(11)6-14(2,12)13/h3-5H,6H2,1-2H3
InChIKey
RIIUSEYOSRDNLM-UHFFFAOYSA-N
Compound name
1-(6-methyl-2-pyridinyl)-2-methylsulfonylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

213.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 142.6
[M+Na]+ 236.03518 151.8
[M-H]- 212.03868 145.6
[M+NH4]+ 231.07978 160.6
[M+K]+ 252.00912 149.3
[M+H-H2O]+ 196.04322 136.6
[M+HCOO]- 258.04416 159.3
[M+CH3COO]- 272.05981 183.6
[M+Na-2H]- 234.02063 146.5
[M]+ 213.04541 146.7
[M]- 213.04651 146.7
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.