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
10
Annotation Hits

4315
References

69599
Patents

163.91986 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.