CID 62619

2,4-db butyl ester

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂O₃

SMILES

CCCCOC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C14H18Cl2O3/c1-2-3-8-19-14(17)5-4-9-18-13-7-6-11(15)10-12(13)16/h6-7,10H,2-5,8-9H2,1H3

InChIKey

IXXKVXJYFVAQBI-UHFFFAOYSA-N

Compound name

butyl 4-(2,4-dichlorophenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2297
Patents: 304.0633 Da
Monoisotopic Mass: 5.1
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]+	305.07058	165.1
[M+Na]+	327.05252	173.5
[M-H]-	303.05602	167.9
[M+NH4]+	322.09712	182.0
[M+K]+	343.02646	168.4
[M+H-H2O]+	287.06056	160.4
[M+HCOO]-	349.06150	178.4
[M+CH3COO]-	363.07715	202.1
[M+Na-2H]-	325.03797	167.1
[M]+	304.06275	173.7
[M]-	304.06385	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe