CID 15963

2,4-d-pentyl

Structural Information

Molecular Formula

C₁₃H₁₆Cl₂O₃

SMILES

CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3

InChIKey

VZCCHPAEDSPPDG-UHFFFAOYSA-N

Compound name

pentyl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1215
Patents: 290.04764 Da
Monoisotopic Mass: 4.9
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]+	291.05492	160.5
[M+Na]+	313.03686	169.3
[M-H]-	289.04036	163.4
[M+NH4]+	308.08146	177.9
[M+K]+	329.01080	164.4
[M+H-H2O]+	273.04490	155.9
[M+HCOO]-	335.04584	174.1
[M+CH3COO]-	349.06149	199.2
[M+Na-2H]-	311.02231	162.9
[M]+	290.04709	168.6
[M]-	290.04819	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe