CID 34071

Chlorohydroxyacetone benzoate

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

C1=CC=C(C=C1)C(=O)OCC(=O)CCl

InChI

InChI=1S/C10H9ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

LRCCOISSUIDSEU-UHFFFAOYSA-N

Compound name

(3-chloro-2-oxopropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 212.02402 Da
Monoisotopic Mass: 2.1
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]+	213.031296	141.3
[M+Na]+	235.013238	149.2
[M-H]-	211.016744	144.9
[M+NH4]+	230.057843	160.7
[M+K]+	250.987178	146.3
[M+H-H2O]+	195.021280	136.3
[M+HCOO]-	257.022221	160.3
[M+CH3COO]-	271.037871	183.5
[M+Na-2H]-	232.998686	146.3
[M]+	212.02347142	145.3
[M]-	212.02456858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe