CID 2406

Bithionol

Structural Information

Molecular Formula
C12H6Cl4O2S
SMILES
C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChIKey
JFIOVJDNOJYLKP-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

247
References

10856
Patents

353.88425 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.891526 162.5
[M+Na]+ 376.873468 174.0
[M-H]- 352.876974 165.1
[M+NH4]+ 371.918073 176.8
[M+K]+ 392.847408 166.7
[M+H-H2O]+ 336.881510 160.6
[M+HCOO]- 398.882451 159.7
[M+CH3COO]- 412.898101 172.6
[M+Na-2H]- 374.858916 160.9
[M]+ 353.88370142 166.9
[M]- 353.88479858 166.9
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