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]+ 214.053236 142.6
[M+Na]+ 236.035178 151.8
[M-H]- 212.038684 145.6
[M+NH4]+ 231.079783 160.6
[M+K]+ 252.009118 149.3
[M+H-H2O]+ 196.043220 136.6
[M+HCOO]- 258.044161 159.3
[M+CH3COO]- 272.059811 183.6
[M+Na-2H]- 234.020626 146.5
[M]+ 213.04541142 146.7
[M]- 213.04650858 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

literature stripe

Patent stripe

patents stripe