CID 296286

101853-00-3

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

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

InChI

InChI=1S/C15H28O4/c1-5-9-11-18-13(16)15(7-3,8-4)14(17)19-12-10-6-2/h5-12H2,1-4H3

InChIKey

RTPCQAKIYNLFPG-UHFFFAOYSA-N

Compound name

dibutyl 2,2-diethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 272.19876 Da
Monoisotopic Mass: 4.3
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]+	273.206036	169.2
[M+Na]+	295.187978	173.4
[M-H]-	271.191484	168.4
[M+NH4]+	290.232583	185.8
[M+K]+	311.161918	172.9
[M+H-H2O]+	255.196020	163.6
[M+HCOO]-	317.196961	188.0
[M+CH3COO]-	331.212611	201.0
[M+Na-2H]-	293.173426	170.1
[M]+	272.19821142	176.5
[M]-	272.19930858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe