CID 71839

Penthrichloral

Structural Information

Molecular Formula
C7H11Cl3O4
SMILES
C1C(COC(O1)C(Cl)(Cl)Cl)(CO)CO
InChI
InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2
InChIKey
QMSJBEPHXPSJPT-UHFFFAOYSA-N
Compound name
[5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

263.9723 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.97958 146.8
[M+Na]+ 286.96152 154.1
[M-H]- 262.96502 147.4
[M+NH4]+ 282.00612 162.8
[M+K]+ 302.93546 151.8
[M+H-H2O]+ 246.96956 145.6
[M+HCOO]- 308.97050 147.5
[M+CH3COO]- 322.98615 184.4
[M+Na-2H]- 284.94697 153.6
[M]+ 263.97175 148.0
[M]- 263.97285 148.0
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.