CID 238437

4,4-dimethyl-1-(pyridin-3-yl)pentane-1,3-dione

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C)(C)C(=O)CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H15NO2/c1-12(2,3)11(15)7-10(14)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3
InChIKey
YEIQOAJAQVNEPU-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-pyridin-3-ylpentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.11028 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 145.7
[M+Na]+ 228.09950 152.5
[M-H]- 204.10300 147.9
[M+NH4]+ 223.14410 163.4
[M+K]+ 244.07344 151.0
[M+H-H2O]+ 188.10754 139.4
[M+HCOO]- 250.10848 165.4
[M+CH3COO]- 264.12413 186.6
[M+Na-2H]- 226.08495 150.8
[M]+ 205.10973 147.0
[M]- 205.11083 147.0
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.