CID 5276614

Ambigol c

Structural Information

Molecular Formula
C18H8Cl6O3
SMILES
C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C(=C2Cl)O)Cl)OC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H8Cl6O3/c19-8-1-3-12(10(21)5-8)26-14-7-15(17(24)18(25)16(14)23)27-13-4-2-9(20)6-11(13)22/h1-7,25H
InChIKey
WVDKKFQPVUPWQK-UHFFFAOYSA-N
Compound name
2,6-dichloro-3,5-bis(2,4-dichlorophenoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

481.86047 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.86775 194.3
[M+Na]+ 504.84969 204.3
[M-H]- 480.85319 195.2
[M+NH4]+ 499.89429 202.3
[M+K]+ 520.82363 199.8
[M+H-H2O]+ 464.85773 189.4
[M+HCOO]- 526.85867 186.2
[M+CH3COO]- 540.87432 200.3
[M+Na-2H]- 502.83514 189.9
[M]+ 481.85992 197.0
[M]- 481.86102 197.0
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