CID 78819

4-phenoxybutyryl chloride

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

InChI=1S/C10H11ClO2/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

SYLRFDTUTMLVNM-UHFFFAOYSA-N

Compound name

4-phenoxybutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 140
Patents: 198.04475 Da
Monoisotopic Mass: 3.1
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]+	199.052026	139.7
[M+Na]+	221.033968	147.5
[M-H]-	197.037474	143.0
[M+NH4]+	216.078573	159.7
[M+K]+	237.007908	144.2
[M+H-H2O]+	181.042010	134.6
[M+HCOO]-	243.042951	159.1
[M+CH3COO]-	257.058601	182.2
[M+Na-2H]-	219.019416	145.8
[M]+	198.04420142	143.6
[M]-	198.04529858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe