CID 70688

Octane-2,4,5,7-tetrone

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

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

InChI

InChI=1S/C8H10O4/c1-5(9)3-7(11)8(12)4-6(2)10/h3-4H2,1-2H3

InChIKey

TVDDXVUEWIHEHC-UHFFFAOYSA-N

Compound name

octane-2,4,5,7-tetrone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 170.0579 Da
Monoisotopic Mass: -0.7
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]+	171.065176	133.0
[M+Na]+	193.047118	139.7
[M-H]-	169.050624	133.4
[M+NH4]+	188.091723	153.1
[M+K]+	209.021058	140.3
[M+H-H2O]+	153.055160	128.4
[M+HCOO]-	215.056101	154.1
[M+CH3COO]-	229.071751	181.0
[M+Na-2H]-	191.032566	134.4
[M]+	170.05735142	135.6
[M]-	170.05844858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe