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

literature stripe

Patent stripe

patents stripe