CID 544219

Methyl 10-chloro-10-oxodecanoate

Structural Information

Molecular Formula

C₁₁H₁₉ClO₃

SMILES

COC(=O)CCCCCCCCC(=O)Cl

InChI

InChI=1S/C11H19ClO3/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3

InChIKey

ZUUUAAZQEMFVSN-UHFFFAOYSA-N

Compound name

methyl 10-chloro-10-oxodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 234.10228 Da
Monoisotopic Mass: 3.4
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]+	235.10956	153.5
[M+Na]+	257.09150	159.7
[M-H]-	233.09500	153.1
[M+NH4]+	252.13610	172.3
[M+K]+	273.06544	157.0
[M+H-H2O]+	217.09954	149.1
[M+HCOO]-	279.10048	170.4
[M+CH3COO]-	293.11613	191.1
[M+Na-2H]-	255.07695	155.2
[M]+	234.10173	160.2
[M]-	234.10283	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe