CID 3013330

2,4,6-trichloro-3-hydroxybibenzyl

Structural Information

Molecular Formula
C14H11Cl3O
SMILES
C1=CC=C(C=C1)CCC2=C(C(=C(C=C2Cl)Cl)O)Cl
InChI
InChI=1S/C14H11Cl3O/c15-11-8-12(16)14(18)13(17)10(11)7-6-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
InChIKey
NBHKKIREHHFVBH-UHFFFAOYSA-N
Compound name
2,4,6-trichloro-3-(2-phenylethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.98755 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99483 160.3
[M+Na]+ 322.97677 171.2
[M-H]- 298.98027 164.2
[M+NH4]+ 318.02137 176.8
[M+K]+ 338.95071 163.3
[M+H-H2O]+ 282.98481 155.9
[M+HCOO]- 344.98575 168.2
[M+CH3COO]- 359.00140 199.5
[M+Na-2H]- 320.96222 162.7
[M]+ 299.98700 164.1
[M]- 299.98810 164.1
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.