CID 98352

3-acetylheptane-2,6-dione

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

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

InChI

InChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h9H,4-5H2,1-3H3

InChIKey

RQZJIXZNJBCGQC-UHFFFAOYSA-N

Compound name

3-acetylheptane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 170.0943 Da
Monoisotopic Mass: -0.2
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]+	171.101576	136.8
[M+Na]+	193.083518	142.8
[M-H]-	169.087024	137.0
[M+NH4]+	188.128123	157.0
[M+K]+	209.057458	143.3
[M+H-H2O]+	153.091560	132.2
[M+HCOO]-	215.092501	157.0
[M+CH3COO]-	229.108151	182.9
[M+Na-2H]-	191.068966	137.5
[M]+	170.09375142	139.0
[M]-	170.09484858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe