CID 83523

1-amino-4-(phenylthio)anthraquinone

Structural Information

Molecular Formula
C20H13NO2S
SMILES
C1=CC=C(C=C1)SC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C20H13NO2S/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/h1-11H,21H2
InChIKey
LTOKWJHRFGVTLE-UHFFFAOYSA-N
Compound name
1-amino-4-phenylsulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

331.0667 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07398 173.6
[M+Na]+ 354.05592 183.5
[M-H]- 330.05942 181.9
[M+NH4]+ 349.10052 189.6
[M+K]+ 370.02986 176.3
[M+H-H2O]+ 314.06396 165.6
[M+HCOO]- 376.06490 190.0
[M+CH3COO]- 390.08055 184.9
[M+Na-2H]- 352.04137 177.8
[M]+ 331.06615 175.0
[M]- 331.06725 175.0
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