CID 5159000

19550-58-4

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CC(CCC(C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C10H18O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3

InChIKey

LHJHRVVZHAHRCZ-UHFFFAOYSA-N

Compound name

dimethyl 2,5-dimethylhexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 202.12051 Da
Monoisotopic Mass: 1.7
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]+	203.127786	146.6
[M+Na]+	225.109728	152.0
[M-H]-	201.113234	146.6
[M+NH4]+	220.154333	165.7
[M+K]+	241.083668	153.4
[M+H-H2O]+	185.117770	141.5
[M+HCOO]-	247.118711	166.6
[M+CH3COO]-	261.134361	187.5
[M+Na-2H]-	223.095176	146.8
[M]+	202.11996142	151.2
[M]-	202.12105858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe