CID 2707

Chloral hydrate

Structural Information

Molecular Formula

C₂H₃Cl₃O₂

SMILES

C(C(Cl)(Cl)Cl)(O)O

InChI

InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

InChIKey

RNFNDJAIBTYOQL-UHFFFAOYSA-N

Compound name

2,2,2-trichloroethane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4314
References: 67980
Patents: 163.91986 Da
Monoisotopic Mass: 1.0
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]+	164.92714	122.9
[M+Na]+	186.90908	132.1
[M-H]-	162.91258	119.9
[M+NH4]+	181.95368	143.5
[M+K]+	202.88302	127.8
[M+H-H2O]+	146.91712	122.8
[M+HCOO]-	208.91806	128.3
[M+CH3COO]-	222.93371	169.4
[M+Na-2H]-	184.89453	128.4
[M]+	163.91931	123.0
[M]-	163.92041	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe