CID 98124

73747-55-4

Structural Information

Molecular Formula

C₁₂H₂₂O₅

SMILES

CCCCCCOC(=O)C(C)OC(=O)C(C)O

InChI

InChI=1S/C12H22O5/c1-4-5-6-7-8-16-12(15)10(3)17-11(14)9(2)13/h9-10,13H,4-8H2,1-3H3

InChIKey

GVMIXAYWPARWDD-UHFFFAOYSA-N

Compound name

(1-hexoxy-1-oxopropan-2-yl) 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.14673 Da
Monoisotopic Mass: 2.5
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	159.5
[M+Na]+	269.13595	163.5
[M-H]-	245.13945	157.6
[M+NH4]+	264.18055	176.0
[M+K]+	285.10989	164.1
[M+H-H2O]+	229.14399	153.9
[M+HCOO]-	291.14493	177.5
[M+CH3COO]-	305.16058	192.9
[M+Na-2H]-	267.12140	158.1
[M]+	246.14618	164.3
[M]-	246.14728	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe