CID 95385

Dibutyl malate

Structural Information

Molecular Formula

C₁₂H₂₂O₅

SMILES

CCCCOC(=O)CC(C(=O)OCCCC)O

InChI

InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3

InChIKey

PDSCSYLDRHAHOX-UHFFFAOYSA-N

Compound name

dibutyl 2-hydroxybutanedioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1170
Patents: 246.14673 Da
Monoisotopic Mass: 1.8
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]+	247.15401	159.6
[M+Na]+	269.13595	163.8
[M-H]-	245.13945	157.6
[M+NH4]+	264.18055	176.1
[M+K]+	285.10989	163.8
[M+H-H2O]+	229.14399	153.8
[M+HCOO]-	291.14493	178.5
[M+CH3COO]-	305.16058	192.0
[M+Na-2H]-	267.12140	159.3
[M]+	246.14618	165.0
[M]-	246.14728	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe