CID 3084838

2-phenoxybutyryl chloride

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CCC(C(=O)Cl)OC1=CC=CC=C1

InChI

InChI=1S/C10H11ClO2/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChIKey

CMWPBGIBHBCVSW-UHFFFAOYSA-N

Compound name

2-phenoxybutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 198.04475 Da
Monoisotopic Mass: 3.4
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]+	199.05203	139.6
[M+Na]+	221.03397	147.1
[M-H]-	197.03747	143.0
[M+NH4]+	216.07857	159.5
[M+K]+	237.00791	144.3
[M+H-H2O]+	181.04201	134.6
[M+HCOO]-	243.04295	158.0
[M+CH3COO]-	257.05860	183.0
[M+Na-2H]-	219.01942	144.4
[M]+	198.04420	142.9
[M]-	198.04530	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe