CID 3084517

Acetic acid, chloro-, isooctyl ester

Structural Information

Molecular Formula

C₁₀H₁₉ClO₂

SMILES

CC(C)CCCCCOC(=O)CCl

InChI

InChI=1S/C10H19ClO2/c1-9(2)6-4-3-5-7-13-10(12)8-11/h9H,3-8H2,1-2H3

InChIKey

QQOSUPHSTQYAOH-UHFFFAOYSA-N

Compound name

6-methylheptyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 206.10736 Da
Monoisotopic Mass: 3.9
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]+	207.11464	147.7
[M+Na]+	229.09658	154.1
[M-H]-	205.10008	147.5
[M+NH4]+	224.14118	167.8
[M+K]+	245.07052	151.8
[M+H-H2O]+	189.10462	143.6
[M+HCOO]-	251.10556	164.5
[M+CH3COO]-	265.12121	187.1
[M+Na-2H]-	227.08203	149.9
[M]+	206.10681	153.2
[M]-	206.10791	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe