CID 2736969

2-(methylsulfonyl)-1-pyridin-3-ylethanone

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CS(=O)(=O)CC(=O)C1=CC=NC=C1
InChI
InChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-2-4-9-5-3-7/h2-5H,6H2,1H3
InChIKey
FKRAJFAPFLYOPG-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-1-pyridin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.03032 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 139.0
[M+Na]+ 222.01954 147.8
[M-H]- 198.02304 141.8
[M+NH4]+ 217.06414 157.3
[M+K]+ 237.99348 145.5
[M+H-H2O]+ 182.02758 132.9
[M+HCOO]- 244.02852 156.1
[M+CH3COO]- 258.04417 179.4
[M+Na-2H]- 220.00499 144.0
[M]+ 199.02977 142.3
[M]- 199.03087 142.3
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