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]+ 347.00032 169.1
[M+Na]+ 368.98226 178.3
[M-H]- 344.98576 172.2
[M+NH4]+ 364.02686 183.0
[M+K]+ 384.95620 171.7
[M+H-H2O]+ 328.99030 165.1
[M+HCOO]- 390.99124 173.5
[M+CH3COO]- 405.00689 203.4
[M+Na-2H]- 366.96771 171.4
[M]+ 345.99249 173.1
[M]- 345.99359 173.2
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.