CID 94910

4-(pentyloxy)benzoyl chloride

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CCCCCOC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C12H15ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3

InChIKey

IBQDPNHVFRFCFK-UHFFFAOYSA-N

Compound name

4-pentoxybenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 166
Patents: 226.07605 Da
Monoisotopic Mass: 4.4
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	148.4
[M+Na]+	249.06527	156.3
[M-H]-	225.06877	151.7
[M+NH4]+	244.10987	167.6
[M+K]+	265.03921	152.5
[M+H-H2O]+	209.07331	143.2
[M+HCOO]-	271.07425	167.1
[M+CH3COO]-	285.08990	189.3
[M+Na-2H]-	247.05072	152.7
[M]+	226.07550	153.4
[M]-	226.07660	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe