CID 86178807

O7we9avo29

Structural Information

Molecular Formula
C15H13Cl3O3
SMILES
COC1=CC=C(C=C1)C(C2=CC(=C(C=C2)O)O)C(Cl)(Cl)Cl
InChI
InChI=1S/C15H13Cl3O3/c1-21-11-5-2-9(3-6-11)14(15(16,17)18)10-4-7-12(19)13(20)8-10/h2-8,14,19-20H,1H3
InChIKey
CFAVOGVJXCIQLR-UHFFFAOYSA-N
Compound name
4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

345.99304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.000316 169.1
[M+Na]+ 368.982258 178.3
[M-H]- 344.985764 172.2
[M+NH4]+ 364.026863 183.0
[M+K]+ 384.956198 171.7
[M+H-H2O]+ 328.990300 165.1
[M+HCOO]- 390.991241 173.5
[M+CH3COO]- 405.006891 203.4
[M+Na-2H]- 366.967706 171.4
[M]+ 345.99249142 173.1
[M]- 345.99358858 173.1
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.