CID 21851

Clorethate

Structural Information

Molecular Formula

C₅H₄Cl₆O₃

SMILES

C(C(Cl)(Cl)Cl)OC(=O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2

InChIKey

IEPBPSSCIZTJIF-UHFFFAOYSA-N

Compound name

bis(2,2,2-trichloroethyl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7349
Patents: 321.82916 Da
Monoisotopic Mass: 4.2
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]+	322.83644	163.9
[M+Na]+	344.81838	170.3
[M-H]-	320.82188	158.5
[M+NH4]+	339.86298	176.9
[M+K]+	360.79232	167.3
[M+H-H2O]+	304.82642	163.1
[M+HCOO]-	366.82736	153.9
[M+CH3COO]-	380.84301	202.3
[M+Na-2H]-	342.80383	163.8
[M]+	321.82861	162.4
[M]-	321.82971	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe