CID 475341

Ambigol a

Structural Information

Molecular Formula
C18H8Cl6O3
SMILES
C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C(=C2O)C3=C(C(=CC(=C3)Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C18H8Cl6O3/c19-7-1-2-14(10(21)4-7)27-18-13(24)6-11(22)15(17(18)26)9-3-8(20)5-12(23)16(9)25/h1-6,25-26H
InChIKey
AHLSIYMTIQLHAO-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)-6-(2,4-dichlorophenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

481.86047 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.86775 192.7
[M+Na]+ 504.84969 202.9
[M-H]- 480.85319 192.9
[M+NH4]+ 499.89429 200.4
[M+K]+ 520.82363 198.1
[M+H-H2O]+ 464.85773 188.6
[M+HCOO]- 526.85867 183.5
[M+CH3COO]- 540.87432 198.5
[M+Na-2H]- 502.83514 187.5
[M]+ 481.85992 194.3
[M]- 481.86102 194.3
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