CID 251710

3,5-diacetylpyridine

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC(=O)C1=CC(=CN=C1)C(=O)C
InChI
InChI=1S/C9H9NO2/c1-6(11)8-3-9(7(2)12)5-10-4-8/h3-5H,1-2H3
InChIKey
RLWNMLQDGSJZEL-UHFFFAOYSA-N
Compound name
1-(5-acetylpyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

163.06332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 131.3
[M+Na]+ 186.05254 139.8
[M-H]- 162.05604 134.0
[M+NH4]+ 181.09714 150.7
[M+K]+ 202.02648 138.6
[M+H-H2O]+ 146.06058 125.1
[M+HCOO]- 208.06152 153.5
[M+CH3COO]- 222.07717 179.1
[M+Na-2H]- 184.03799 136.6
[M]+ 163.06277 132.4
[M]- 163.06387 132.4
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.