CID 15235

3-(1-methylethyl)pentane-2,4-dione

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)C(C(=O)C)C(=O)C

InChI

InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3

InChIKey

BPIHCIRSGQKCLT-UHFFFAOYSA-N

Compound name

3-propan-2-ylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 200
Patents: 142.09938 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	143.106656	130.7
[M+Na]+	165.088598	137.0
[M-H]-	141.092104	131.2
[M+NH4]+	160.133203	152.2
[M+K]+	181.062538	137.8
[M+H-H2O]+	125.096640	126.5
[M+HCOO]-	187.097581	150.9
[M+CH3COO]-	201.113231	178.9
[M+Na-2H]-	163.074046	132.0
[M]+	142.09883142	131.8
[M]-	142.09992858	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe