CID 170235

39649-71-3

Structural Information

Molecular Formula

C₁₃H₁₇ClO₂

SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

InChIKey

DQQOONVCLQZWOY-UHFFFAOYSA-N

Compound name

4-hexoxybenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 259
Patents: 240.0917 Da
Monoisotopic Mass: 4.9
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]+	241.098976	153.1
[M+Na]+	263.080918	160.6
[M-H]-	239.084424	156.3
[M+NH4]+	258.125523	171.8
[M+K]+	279.054858	156.6
[M+H-H2O]+	223.088960	147.7
[M+HCOO]-	285.089901	171.5
[M+CH3COO]-	299.105551	192.3
[M+Na-2H]-	261.066366	156.9
[M]+	240.09115142	158.5
[M]-	240.09224858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe