CID 84204

Ethyl hydrogen suberate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCOC(=O)CCCCCCC(=O)O

InChI

InChI=1S/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)

InChIKey

KCFVQEAPUOVXTH-UHFFFAOYSA-N

Compound name

8-ethoxy-8-oxooctanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 353
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]+	203.12779	147.4
[M+Na]+	225.10973	152.7
[M-H]-	201.11323	145.7
[M+NH4]+	220.15433	165.8
[M+K]+	241.08367	152.1
[M+H-H2O]+	185.11777	142.2
[M+HCOO]-	247.11871	167.8
[M+CH3COO]-	261.13436	183.7
[M+Na-2H]-	223.09518	149.4
[M]+	202.11996	151.4
[M]-	202.12106	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe