CID 73774790

Dtxsid501255617

Structural Information

Molecular Formula

C₈H₁₄O₅

SMILES

CCC(CCCO)(C(=O)O)C(=O)O

InChI

InChI=1S/C8H14O5/c1-2-8(6(10)11,7(12)13)4-3-5-9/h9H,2-5H2,1H3,(H,10,11)(H,12,13)

InChIKey

LZLZSSGOHJSSBO-UHFFFAOYSA-N

Compound name

2-ethyl-2-(3-hydroxypropyl)propanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.08412 Da
Monoisotopic Mass: 0.3
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]+	191.09140	141.2
[M+Na]+	213.07334	146.6
[M-H]-	189.07684	137.1
[M+NH4]+	208.11794	158.5
[M+K]+	229.04728	145.7
[M+H-H2O]+	173.08138	137.1
[M+HCOO]-	235.08232	157.8
[M+CH3COO]-	249.09797	175.8
[M+Na-2H]-	211.05879	144.1
[M]+	190.08357	141.5
[M]-	190.08467	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe