CID 3020872

Bis(3-methoxypropyl) adipate

Structural Information

Molecular Formula

C₁₄H₂₆O₆

SMILES

COCCCOC(=O)CCCCC(=O)OCCCOC

InChI

InChI=1S/C14H26O6/c1-17-9-5-11-19-13(15)7-3-4-8-14(16)20-12-6-10-18-2/h3-12H2,1-2H3

InChIKey

SJQDRHYTRQQLHY-UHFFFAOYSA-N

Compound name

bis(3-methoxypropyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 290.17294 Da
Monoisotopic Mass: 1.0
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]+	291.180216	170.1
[M+Na]+	313.162158	173.9
[M-H]-	289.165664	169.0
[M+NH4]+	308.206763	185.5
[M+K]+	329.136098	174.4
[M+H-H2O]+	273.170200	163.3
[M+HCOO]-	335.171141	191.1
[M+CH3COO]-	349.186791	201.6
[M+Na-2H]-	311.147606	170.7
[M]+	290.17239142	180.3
[M]-	290.17348858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe