CID 97698

1638-63-7

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

CC(=O)OC(C1=CC=CC=C1)C(=O)Cl

InChI

InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3

InChIKey

BERNQQVIUAZUHY-UHFFFAOYSA-N

Compound name

(2-chloro-2-oxo-1-phenylethyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 212.02402 Da
Monoisotopic Mass: 2.4
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]+	213.03130	141.6
[M+Na]+	235.01324	153.9
[M+NH4]+	230.05784	149.4
[M+K]+	250.98718	148.6
[M-H]-	211.01674	142.4
[M+Na-2H]-	232.99869	147.7
[M]+	212.02347	143.7
[M]-	212.02457	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe