CID 40425247

886362-90-9

Structural Information

Molecular Formula

C₁₀H₁₈O₆

SMILES

CCOC(=O)CCOCCOCCC(=O)O

InChI

InChI=1S/C10H18O6/c1-2-16-10(13)4-6-15-8-7-14-5-3-9(11)12/h2-8H2,1H3,(H,11,12)

InChIKey

KEGUKRRJONEXNN-UHFFFAOYSA-N

Compound name

3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 234.11034 Da
Monoisotopic Mass: -0.4
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]+	235.11762	152.0
[M+Na]+	257.09956	157.0
[M-H]-	233.10306	150.1
[M+NH4]+	252.14416	168.8
[M+K]+	273.07350	157.5
[M+H-H2O]+	217.10760	146.1
[M+HCOO]-	279.10854	172.8
[M+CH3COO]-	293.12419	187.9
[M+Na-2H]-	255.08501	154.2
[M]+	234.10979	158.8
[M]-	234.11089	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe