CID 24721097

Propyl 3,5-dichloro-4-hydroxybenzoate

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₃

SMILES

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

InChI

InChI=1S/C10H10Cl2O3/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,13H,2-3H2,1H3

InChIKey

WZTZPDOCOFUQFM-UHFFFAOYSA-N

Compound name

propyl 3,5-dichloro-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.0007 Da
Monoisotopic Mass: 3.8
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]+	249.007976	146.0
[M+Na]+	270.989918	156.5
[M-H]-	246.993424	148.5
[M+NH4]+	266.034523	164.7
[M+K]+	286.963858	151.6
[M+H-H2O]+	230.997960	142.7
[M+HCOO]-	292.998901	159.1
[M+CH3COO]-	307.014551	189.1
[M+Na-2H]-	268.975366	149.0
[M]+	248.00015142	151.6
[M]-	248.00124858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe