CID 525231

Chloromethyl octanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₂

SMILES

CCCCCCCC(=O)OCCl

InChI

InChI=1S/C9H17ClO2/c1-2-3-4-5-6-7-9(11)12-8-10/h2-8H2,1H3

InChIKey

JRCUJOMLYAQHDP-UHFFFAOYSA-N

Compound name

chloromethyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 173
Patents: 192.0917 Da
Monoisotopic Mass: 3.8
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]+	193.09898	143.0
[M+Na]+	215.08092	149.9
[M-H]-	191.08442	142.8
[M+NH4]+	210.12552	163.6
[M+K]+	231.05486	147.5
[M+H-H2O]+	175.08896	138.9
[M+HCOO]-	237.08990	161.1
[M+CH3COO]-	251.10555	183.3
[M+Na-2H]-	213.06637	146.9
[M]+	192.09115	148.7
[M]-	192.09225	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe