CID 107321

Diethyl methylsuccinate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCOC(=O)CC(C)C(=O)OCC

InChI

InChI=1S/C9H16O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h7H,4-6H2,1-3H3

InChIKey

XHLXMRJWRKQMCP-UHFFFAOYSA-N

Compound name

diethyl 2-methylbutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 901
Patents: 188.10486 Da
Monoisotopic Mass: 1.2
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	148.2
[M-H]-	187.097584	142.2
[M+NH4]+	206.138683	161.9
[M+K]+	227.068018	149.3
[M+H-H2O]+	171.102120	137.1
[M+HCOO]-	233.103061	163.4
[M+CH3COO]-	247.118711	183.6
[M+Na-2H]-	209.079526	144.0
[M]+	188.10431142	146.9
[M]-	188.10540858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe