CID 104674

(4-butoxyphenoxy)acetyl chloride

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCCCOC1=CC=C(C=C1)OCC(=O)Cl

InChI

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

InChIKey

VUHUVRUYCQVHDT-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenoxy)acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 242.07097 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]+	243.078246	151.2
[M+Na]+	265.060188	159.0
[M-H]-	241.063694	154.6
[M+NH4]+	260.104793	169.7
[M+K]+	281.034128	155.8
[M+H-H2O]+	225.068230	145.8
[M+HCOO]-	287.069171	170.2
[M+CH3COO]-	301.084821	191.3
[M+Na-2H]-	263.045636	155.6
[M]+	242.07042142	157.7
[M]-	242.07151858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe