CID 54681315

Chembl12224

Structural Information

Molecular Formula
C20H16Cl2O3S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC(=CC(=C3)Cl)Cl)O
InChI
InChI=1S/C20H16Cl2O3S/c1-11(2)15-5-3-4-6-18(15)26-19-16(23)10-17(25-20(19)24)12-7-13(21)9-14(22)8-12/h3-11,23H,1-2H3
InChIKey
WYINEUBBIWELLW-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)-4-hydroxy-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

406.0197 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02698 187.7
[M+Na]+ 429.00892 198.8
[M-H]- 405.01242 197.6
[M+NH4]+ 424.05352 199.2
[M+K]+ 444.98286 192.3
[M+H-H2O]+ 389.01696 181.4
[M+HCOO]- 451.01790 194.4
[M+CH3COO]- 465.03355 198.6
[M+Na-2H]- 426.99437 186.6
[M]+ 406.01915 196.3
[M]- 406.02025 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe