CID 68939

Bithionoloxide

Structural Information

Molecular Formula
C12H6Cl4O3S
SMILES
C1=C(C=C(C(=C1S(=O)C2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl
InChI
InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChIKey
RPAJWWXZIQJVJF-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfinylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

841
Patents

369.87918 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.88646 163.0
[M+Na]+ 392.86840 174.2
[M-H]- 368.87190 165.9
[M+NH4]+ 387.91300 176.6
[M+K]+ 408.84234 167.5
[M+H-H2O]+ 352.87644 161.4
[M+HCOO]- 414.87738 159.8
[M+CH3COO]- 428.89303 206.9
[M+Na-2H]- 390.85385 160.8
[M]+ 369.87863 167.9
[M]- 369.87973 167.9
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