CID 70790

2,6-diacetylpyridine

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

31
References

1791
Patents

163.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 131.3
[M+Na]+ 186.052538 139.8
[M-H]- 162.056044 134.0
[M+NH4]+ 181.097143 150.7
[M+K]+ 202.026478 138.6
[M+H-H2O]+ 146.060580 125.1
[M+HCOO]- 208.061521 153.5
[M+CH3COO]- 222.077171 179.1
[M+Na-2H]- 184.037986 136.6
[M]+ 163.06277142 132.4
[M]- 163.06386858 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