CID 98755

Phenyl 4-chlorobutyrate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

C1=CC=C(C=C1)OC(=O)CCCCl

InChI

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

InChIKey

PGNJLBWZQUKEHW-UHFFFAOYSA-N

Compound name

phenyl 4-chlorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 198.04475 Da
Monoisotopic Mass: 2.6
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	139.9
[M+Na]+	221.033968	147.8
[M-H]-	197.037474	143.3
[M+NH4]+	216.078573	160.0
[M+K]+	237.007908	144.5
[M+H-H2O]+	181.042010	134.9
[M+HCOO]-	243.042951	159.3
[M+CH3COO]-	257.058601	181.5
[M+Na-2H]-	219.019416	146.0
[M]+	198.04420142	143.7
[M]-	198.04529858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe