CID 5459844

Triacetic acid

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

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

InChI

InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)

InChIKey

ILJSQTXMGCGYMG-UHFFFAOYSA-N

Compound name

3,5-dioxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 80532
Patents: 144.04225 Da
Monoisotopic Mass: -0.5
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]+	145.04953	126.8
[M+Na]+	167.03147	133.8
[M-H]-	143.03497	125.9
[M+NH4]+	162.07607	147.3
[M+K]+	183.00541	134.1
[M+H-H2O]+	127.03951	122.5
[M+HCOO]-	189.04045	147.7
[M+CH3COO]-	203.05610	172.4
[M+Na-2H]-	165.01692	129.8
[M]+	144.04170	128.0
[M]-	144.04280	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe