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

8
Annotation Hits: 28
References: 19365
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	168.8
[M+Na]+	347.02122	177.5
[M-H]-	323.02472	173.9
[M+NH4]+	342.06582	183.8
[M+K]+	362.99516	171.4
[M+H-H2O]+	307.02926	163.4
[M+HCOO]-	369.03020	179.8
[M+CH3COO]-	383.04585	201.7
[M+Na-2H]-	345.00667	172.5
[M]+	324.03145	173.6
[M]-	324.03255	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe