CID 104295

Butyl (4-chlorophenoxy)acetate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCCCOC(=O)COC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H15ClO3/c1-2-3-8-15-12(14)9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3

InChIKey

GZKDUBJVOZXJOU-UHFFFAOYSA-N

Compound name

butyl 2-(4-chlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 242.07097 Da
Monoisotopic Mass: 3.7
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]+	243.078246	151.5
[M+Na]+	265.060188	159.4
[M-H]-	241.063694	154.8
[M+NH4]+	260.104793	170.1
[M+K]+	281.034128	156.2
[M+H-H2O]+	225.068230	146.0
[M+HCOO]-	287.069171	170.5
[M+CH3COO]-	301.084821	190.6
[M+Na-2H]-	263.045636	155.8
[M]+	242.07042142	157.8
[M]-	242.07151858	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe