CID 54688211

Tetraacetic acid lactone

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

CC(=O)CC1=CC(=CC(=O)O1)O

InChI

InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3

InChIKey

STVPTNMFKNDFLX-UHFFFAOYSA-N

Compound name

4-hydroxy-6-(2-oxopropyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 168.04225 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]+	169.04953	130.7
[M+Na]+	191.03147	143.4
[M+NH4]+	186.07607	137.7
[M+K]+	207.00541	139.3
[M-H]-	167.03497	132.3
[M+Na-2H]-	189.01692	135.9
[M]+	168.04170	132.8
[M]-	168.04280	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe