CID 300160

1-(pyridin-3-yl)butane-1,3-dione

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6H,5H2,1H3
InChIKey
OVPXWZQQDUKDFN-UHFFFAOYSA-N
Compound name
1-pyridin-3-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

126
Patents

163.06332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.3
[M+Na]+ 186.05254 139.7
[M-H]- 162.05604 134.6
[M+NH4]+ 181.09714 151.3
[M+K]+ 202.02648 138.5
[M+H-H2O]+ 146.06058 125.8
[M+HCOO]- 208.06152 154.5
[M+CH3COO]- 222.07717 177.9
[M+Na-2H]- 184.03799 138.2
[M]+ 163.06277 132.9
[M]- 163.06387 132.9
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