CID 121226004

Chembl4173755

Structural Information

Molecular Formula

C₁₁H₁₂Cl₂O₃

SMILES

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

InChI

InChI=1S/C11H12Cl2O3/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,14H,2-4H2,1H3

InChIKey

JXZFEUGOILLGCG-UHFFFAOYSA-N

Compound name

butyl 3,5-dichloro-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.01636 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]+	263.023636	150.7
[M+Na]+	285.005578	160.7
[M-H]-	261.009084	153.0
[M+NH4]+	280.050183	168.8
[M+K]+	300.979518	155.6
[M+H-H2O]+	245.013620	147.2
[M+HCOO]-	307.014561	163.5
[M+CH3COO]-	321.030211	192.0
[M+Na-2H]-	282.991026	153.1
[M]+	262.01581142	156.6
[M]-	262.01690858	156.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.