CID 112870

62591-95-1

Structural Information

Molecular Formula
C20H13NO3S
SMILES
C1=CC=C(C=C1)SC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H13NO3S/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2
InChIKey
KBLRWVXBAOMMNQ-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-phenylsulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

347.0616 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06888 176.9
[M+Na]+ 370.05082 186.8
[M-H]- 346.05432 184.1
[M+NH4]+ 365.09542 191.7
[M+K]+ 386.02476 179.7
[M+H-H2O]+ 330.05886 169.2
[M+HCOO]- 392.05980 191.9
[M+CH3COO]- 406.07545 187.7
[M+Na-2H]- 368.03627 180.4
[M]+ 347.06105 178.4
[M]- 347.06215 178.4
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