CID 573721

Ethyl methyl adipate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCOC(=O)CCCCC(=O)OC

InChI

InChI=1S/C9H16O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3-7H2,1-2H3

InChIKey

CWOVOJUKEQPFBA-UHFFFAOYSA-N

Compound name

6-O-ethyl 1-O-methyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 310
Patents: 188.10486 Da
Monoisotopic Mass: 1.4
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]+	189.112136	142.1
[M+Na]+	211.094078	148.3
[M-H]-	187.097584	142.1
[M+NH4]+	206.138683	161.9
[M+K]+	227.068018	149.0
[M+H-H2O]+	171.102120	136.9
[M+HCOO]-	233.103061	164.4
[M+CH3COO]-	247.118711	182.7
[M+Na-2H]-	209.079526	145.2
[M]+	188.10431142	147.6
[M]-	188.10540858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe