CID 19100216

Schembl4837493

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

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

InChI

InChI=1S/C8H16O4/c1-8(2,3)12-5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)

InChIKey

ZXBQCNDIPPWHDY-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 176.10486 Da
Monoisotopic Mass: -0.1
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]+	177.11214	139.6
[M+Na]+	199.09408	145.4
[M-H]-	175.09758	137.1
[M+NH4]+	194.13868	158.5
[M+K]+	215.06802	145.5
[M+H-H2O]+	159.10212	135.6
[M+HCOO]-	221.10306	157.4
[M+CH3COO]-	235.11871	176.4
[M+Na-2H]-	197.07953	142.9
[M]+	176.10431	141.1
[M]-	176.10541	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe