CID 85540

16672-99-4

Structural Information

Molecular Formula
C20H12O3S
SMILES
C1=CC=C(C=C1)SC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C20H12O3S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11,21H
InChIKey
UHZBAABNQZKFQO-UHFFFAOYSA-N
Compound name
1-hydroxy-4-phenylsulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

332.05072 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05800 173.0
[M+Na]+ 355.03994 183.0
[M-H]- 331.04344 180.6
[M+NH4]+ 350.08454 188.7
[M+K]+ 371.01388 176.2
[M+H-H2O]+ 315.04798 165.3
[M+HCOO]- 377.04892 187.8
[M+CH3COO]- 391.06457 184.3
[M+Na-2H]- 353.02539 177.2
[M]+ 332.05017 175.5
[M]- 332.05127 175.5
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