CID 28896318

4,4-dimethyl-1-(pyridin-2-yl)pentane-1,3-dione

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C)(C)C(=O)CC(=O)C1=CC=CC=N1
InChI
InChI=1S/C12H15NO2/c1-12(2,3)11(15)8-10(14)9-6-4-5-7-13-9/h4-7H,8H2,1-3H3
InChIKey
BTUHIPWWFKHIOP-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.11028 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.6
[M+Na]+ 228.09950 157.9
[M+NH4]+ 223.14410 153.4
[M+K]+ 244.07344 153.2
[M-H]- 204.10300 146.5
[M+Na-2H]- 226.08495 152.3
[M]+ 205.10973 148.1
[M]- 205.11083 148.1
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

patents stripe