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: 253
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]+	241.09898	152.8
[M+Na]+	263.08092	166.0
[M+NH4]+	258.12552	161.2
[M+K]+	279.05486	158.1
[M-H]-	239.08442	154.7
[M+Na-2H]-	261.06637	159.2
[M]+	240.09115	155.5
[M]-	240.09225	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe