CID 10522

Chlorobenzilate

Structural Information

Molecular Formula

C₁₆H₁₄Cl₂O₃

SMILES

CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

InChIKey

RAPBNVDSDCTNRC-UHFFFAOYSA-N

Compound name

ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 28
References: 18604
Patents: 324.032 Da
Monoisotopic Mass: 4.3
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]+	325.03928	171.4
[M+Na]+	347.02122	186.4
[M+NH4]+	342.06582	179.3
[M+K]+	362.99516	178.7
[M-H]-	323.02472	174.3
[M+Na-2H]-	345.00667	179.5
[M]+	324.03145	175.1
[M]-	324.03255	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe