CID 6481302

Chembl5418352

Structural Information

Molecular Formula
C17H12O3S
SMILES
CC1=CC=C(C=C1)SC2=CC(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C17H12O3S/c1-10-5-7-11(8-6-10)21-15-9-14(19)12-3-2-4-13(18)16(12)17(15)20/h2-9,18H,1H3
InChIKey
UTUVXACKBRZOOY-UHFFFAOYSA-N
Compound name
8-hydroxy-2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.05072 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05800 163.8
[M+Na]+ 319.03994 173.9
[M-H]- 295.04344 170.9
[M+NH4]+ 314.08454 180.4
[M+K]+ 335.01388 168.0
[M+H-H2O]+ 279.04798 156.9
[M+HCOO]- 341.04892 179.9
[M+CH3COO]- 355.06457 175.9
[M+Na-2H]- 317.02539 166.2
[M]+ 296.05017 166.6
[M]- 296.05127 166.6
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

No patent data available for this compound.