CID 12228019

57727-06-7

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

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

InChI

InChI=1S/C5H8O4/c1-3(2)9-5(8)4(6)7/h3H,1-2H3,(H,6,7)

InChIKey

SXZMAVLCDKNPTD-UHFFFAOYSA-N

Compound name

2-oxo-2-propan-2-yloxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 132.04225 Da
Monoisotopic Mass: 0.9
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]+	133.04953	124.1
[M+Na]+	155.03147	131.4
[M-H]-	131.03497	123.5
[M+NH4]+	150.07607	145.4
[M+K]+	171.00541	132.6
[M+H-H2O]+	115.03951	120.0
[M+HCOO]-	177.04045	145.2
[M+CH3COO]-	191.05610	168.9
[M+Na-2H]-	153.01692	127.6
[M]+	132.04170	125.5
[M]-	132.04280	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe