CID 143250

5-chloropentyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

C1=CC=C(C=C1)C(=O)OCCCCCCl

InChI

InChI=1S/C12H15ClO2/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

InChIKey

XIOZPPYPTAEPGJ-UHFFFAOYSA-N

Compound name

5-chloropentyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.07605 Da
Monoisotopic Mass: 4.3
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]+	227.08333	149.4
[M+Na]+	249.06527	156.4
[M-H]-	225.06877	152.4
[M+NH4]+	244.10987	168.4
[M+K]+	265.03921	152.6
[M+H-H2O]+	209.07331	143.9
[M+HCOO]-	271.07425	168.1
[M+CH3COO]-	285.08990	187.5
[M+Na-2H]-	247.05072	154.3
[M]+	226.07550	153.9
[M]-	226.07660	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe