CID 136761

4-chlorobutyl benzoate

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

C1=CC=C(C=C1)C(=O)OCCCCCl

InChI

InChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

XFFQVVCNZAYQSJ-UHFFFAOYSA-N

Compound name

4-chlorobutyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 212.06041 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]+	213.06769	144.4
[M+Na]+	235.04963	157.6
[M+NH4]+	230.09423	153.1
[M+K]+	251.02357	149.9
[M-H]-	211.05313	146.3
[M+Na-2H]-	233.03508	151.4
[M]+	212.05986	147.1
[M]-	212.06096	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe