CID 71215

Toloxychlorinol

Structural Information

Molecular Formula
C14H16Cl6O5
SMILES
CC1=CC=CC=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3
InChIKey
IPVVZYZTTKHXKK-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-[3-(2-methylphenoxy)-2-(2,2,2-trichloro-1-hydroxyethoxy)propoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

473.9129 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.92018 185.7
[M+Na]+ 496.90212 189.6
[M-H]- 472.90562 181.0
[M+NH4]+ 491.94672 193.0
[M+K]+ 512.87606 186.7
[M+H-H2O]+ 456.91016 184.3
[M+HCOO]- 518.91110 171.8
[M+CH3COO]- 532.92675 223.1
[M+Na-2H]- 494.88757 182.8
[M]+ 473.91235 186.6
[M]- 473.91345 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe