CID 256824

Isopropyl 6-chlorohexanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₂

SMILES

CC(C)OC(=O)CCCCCCl

InChI

InChI=1S/C9H17ClO2/c1-8(2)12-9(11)6-4-3-5-7-10/h8H,3-7H2,1-2H3

InChIKey

MBBMZGJDDXCJMA-UHFFFAOYSA-N

Compound name

propan-2-yl 6-chlorohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 192.0917 Da
Monoisotopic Mass: 2.5
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	149.8
[M-H]-	191.08442	142.9
[M+NH4]+	210.12552	163.6
[M+K]+	231.05486	147.8
[M+H-H2O]+	175.08896	139.1
[M+HCOO]-	237.08990	160.1
[M+CH3COO]-	251.10555	184.1
[M+Na-2H]-	213.06637	145.7
[M]+	192.09115	148.1
[M]-	192.09225	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe