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

3
Annotation Hits: 3
References: 33
Patents: 263.9723 Da
Monoisotopic Mass: 0.5
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]+	264.979576	146.8
[M+Na]+	286.961518	154.1
[M-H]-	262.965024	147.4
[M+NH4]+	282.006123	162.8
[M+K]+	302.935458	151.8
[M+H-H2O]+	246.969560	145.6
[M+HCOO]-	308.970501	147.5
[M+CH3COO]-	322.986151	184.4
[M+Na-2H]-	284.946966	153.6
[M]+	263.97175142	148.0
[M]-	263.97284858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe