CID 15611

Dimethyl suberate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

COC(=O)CCCCCCC(=O)OC

InChI

InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3

InChIKey

LNLCRJXCNQABMV-UHFFFAOYSA-N

Compound name

dimethyl octanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1508
Patents: 202.12051 Da
Monoisotopic Mass: 1.9
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	146.8
[M+Na]+	225.109728	152.6
[M-H]-	201.113234	146.6
[M+NH4]+	220.154333	166.0
[M+K]+	241.083668	153.0
[M+H-H2O]+	185.117770	141.4
[M+HCOO]-	247.118711	168.8
[M+CH3COO]-	261.134361	185.7
[M+Na-2H]-	223.095176	149.4
[M]+	202.11996142	152.7
[M]-	202.12105858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe