CID 3598

Hexachlorophene

Structural Information

Molecular Formula
C13H6Cl6O2
SMILES
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChIKey
ACGUYXCXAPNIKK-UHFFFAOYSA-N
Compound name
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1644
References

35681
Patents

403.84988 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.85716 176.8
[M+Na]+ 426.83910 187.0
[M-H]- 402.84260 174.3
[M+NH4]+ 421.88370 187.1
[M+K]+ 442.81304 181.6
[M+H-H2O]+ 386.84714 174.8
[M+HCOO]- 448.84808 167.5
[M+CH3COO]- 462.86373 183.3
[M+Na-2H]- 424.82455 172.1
[M]+ 403.84933 176.1
[M]- 403.85043 176.1
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

patents stripe