CID 98124

Dtxsid40994636

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: 0
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]+	247.154006	159.5
[M+Na]+	269.135948	163.5
[M-H]-	245.139454	157.6
[M+NH4]+	264.180553	176.0
[M+K]+	285.109888	164.1
[M+H-H2O]+	229.143990	153.9
[M+HCOO]-	291.144931	177.5
[M+CH3COO]-	305.160581	192.9
[M+Na-2H]-	267.121396	158.1
[M]+	246.14618142	164.3
[M]-	246.14727858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe