CID 3018224

4-hydroxyphenyl 4-chlorobutyrate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

C1=CC(=CC=C1O)OC(=O)CCCCl

InChI

InChI=1S/C10H11ClO3/c11-7-1-2-10(13)14-9-5-3-8(12)4-6-9/h3-6,12H,1-2,7H2

InChIKey

CJIUVLDHMQGFRQ-UHFFFAOYSA-N

Compound name

(4-hydroxyphenyl) 4-chlorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 214.03967 Da
Monoisotopic Mass: 2.2
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]+	215.046946	142.5
[M+Na]+	237.028888	150.8
[M-H]-	213.032394	144.8
[M+NH4]+	232.073493	161.5
[M+K]+	253.002828	147.2
[M+H-H2O]+	197.036930	137.8
[M+HCOO]-	259.037871	160.7
[M+CH3COO]-	273.053521	182.0
[M+Na-2H]-	235.014336	147.4
[M]+	214.03912142	146.2
[M]-	214.04021858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe