CID 166347

Dimethyl heptylmalonate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCCCCCC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C12H22O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h10H,4-9H2,1-3H3

InChIKey

UPVFLKZRQSPLQQ-UHFFFAOYSA-N

Compound name

dimethyl 2-heptylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 640
Patents: 230.15181 Da
Monoisotopic Mass: 3.8
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]+	231.15909	155.4
[M+Na]+	253.14103	163.0
[M+NH4]+	248.18563	160.6
[M+K]+	269.11497	159.0
[M-H]-	229.14453	152.6
[M+Na-2H]-	251.12648	155.8
[M]+	230.15126	155.2
[M]-	230.15236	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe