CID 118366787

Schembl17078206

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

CCCC(CCC)(CC(=O)OCC)CC(=O)OCC

InChI

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

InChIKey

SJLZBOWUXRTJHY-UHFFFAOYSA-N

Compound name

diethyl 3,3-dipropylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 272.19876 Da
Monoisotopic Mass: 4.0
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]+	273.20604	167.8
[M+Na]+	295.18798	174.8
[M+NH4]+	290.23258	172.4
[M+K]+	311.16192	170.6
[M-H]-	271.19148	164.4
[M+Na-2H]-	293.17343	167.8
[M]+	272.19821	167.4
[M]-	272.19931	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe