CID 183678

5r58jp6ekl

Structural Information

Molecular Formula
C14H11Cl3O3
SMILES
C1=CC(=CC=C1C(C2=CC(=C(C=C2)O)O)C(Cl)(Cl)Cl)O
InChI
InChI=1S/C14H11Cl3O3/c15-14(16,17)13(8-1-4-10(18)5-2-8)9-3-6-11(19)12(20)7-9/h1-7,13,18-20H
InChIKey
TUYRXLVIBHDPDA-UHFFFAOYSA-N
Compound name
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

331.9774 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.98468 164.2
[M+Na]+ 354.96662 173.5
[M-H]- 330.97012 166.2
[M+NH4]+ 350.01122 178.0
[M+K]+ 370.94056 166.3
[M+H-H2O]+ 314.97466 161.0
[M+HCOO]- 376.97560 167.6
[M+CH3COO]- 390.99125 198.3
[M+Na-2H]- 352.95207 166.7
[M]+ 331.97685 166.2
[M]- 331.97795 166.2
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

No patent data available for this compound.