CID 551444

Methyl 5,5-dimethoxyvalerate

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

COC(CCCC(=O)OC)OC

InChI

InChI=1S/C8H16O4/c1-10-7(9)5-4-6-8(11-2)12-3/h8H,4-6H2,1-3H3

InChIKey

YOFAONQHOIRLCQ-UHFFFAOYSA-N

Compound name

methyl 5,5-dimethoxypentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 176.10486 Da
Monoisotopic Mass: 0.6
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]+	177.112136	138.9
[M+Na]+	199.094078	145.2
[M-H]-	175.097584	139.0
[M+NH4]+	194.138683	159.2
[M+K]+	215.068018	146.7
[M+H-H2O]+	159.102120	133.8
[M+HCOO]-	221.103061	161.3
[M+CH3COO]-	235.118711	181.3
[M+Na-2H]-	197.079526	142.5
[M]+	176.10431142	144.8
[M]-	176.10540858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe