CID 4586585

Methyl 8-chloro-8-oxooctanoate

Structural Information

Molecular Formula

C₉H₁₅ClO₃

SMILES

COC(=O)CCCCCCC(=O)Cl

InChI

InChI=1S/C9H15ClO3/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3

InChIKey

RKUPOLBFJIEWBZ-UHFFFAOYSA-N

Compound name

methyl 8-chloro-8-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 398
Patents: 206.07097 Da
Monoisotopic Mass: 2.8
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]+	207.07825	144.1
[M+Na]+	229.06019	151.1
[M-H]-	205.06369	144.0
[M+NH4]+	224.10479	164.0
[M+K]+	245.03413	149.0
[M+H-H2O]+	189.06823	140.1
[M+HCOO]-	251.06917	161.7
[M+CH3COO]-	265.08482	185.2
[M+Na-2H]-	227.04564	146.9
[M]+	206.07042	150.0
[M]-	206.07152	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe