CID 1490

18625-12-2

Structural Information

Molecular Formula

C₁₁H₁₂Cl₂O₃

SMILES

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

InChI

InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3

InChIKey

NKXSNMCGZZWMMW-UHFFFAOYSA-N

Compound name

methyl 4-(2,4-dichlorophenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 9
Patents: 262.01636 Da
Monoisotopic Mass: 3.9
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]+	263.02364	151.1
[M+Na]+	285.00558	160.7
[M-H]-	261.00908	154.4
[M+NH4]+	280.05018	169.6
[M+K]+	300.97952	156.3
[M+H-H2O]+	245.01362	147.0
[M+HCOO]-	307.01456	165.4
[M+CH3COO]-	321.03021	193.3
[M+Na-2H]-	282.99103	154.7
[M]+	262.01581	158.5
[M]-	262.01691	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe