CID 554191

Suberic acid monomethyl ester

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

COC(=O)CCCCCCC(=O)O

InChI

InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)

InChIKey

KOVPXZDUVJGGFU-UHFFFAOYSA-N

Compound name

8-methoxy-8-oxooctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 813
Patents: 188.10486 Da
Monoisotopic Mass: 1.8
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]+	189.11214	142.8
[M+Na]+	211.09408	150.8
[M+NH4]+	206.13868	148.3
[M+K]+	227.06802	147.0
[M-H]-	187.09758	139.8
[M+Na-2H]-	209.07953	143.7
[M]+	188.10431	142.6
[M]-	188.10541	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe