CID 23120

Dibutyl 2,2'-oxybisacetate

Structural Information

Molecular Formula

C₁₂H₂₂O₅

SMILES

CCCCOC(=O)COCC(=O)OCCCC

InChI

InChI=1S/C12H22O5/c1-3-5-7-16-11(13)9-15-10-12(14)17-8-6-4-2/h3-10H2,1-2H3

InChIKey

GYTOWSMQXHCYNU-UHFFFAOYSA-N

Compound name

butyl 2-(2-butoxy-2-oxoethoxy)acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 246.14673 Da
Monoisotopic Mass: 2.4
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]+	247.154006	158.6
[M+Na]+	269.135948	163.5
[M-H]-	245.139454	158.0
[M+NH4]+	264.180553	176.0
[M+K]+	285.109888	163.9
[M+H-H2O]+	229.143990	152.6
[M+HCOO]-	291.144931	180.1
[M+CH3COO]-	305.160581	193.7
[M+Na-2H]-	267.121396	160.2
[M]+	246.14618142	166.7
[M]-	246.14727858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe