CID 106143

67923-48-2

Structural Information

Molecular Formula
C16H13NO4S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)SCCO)N
InChI
InChI=1S/C16H13NO4S/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2
InChIKey
XFOUJPUTCADLAU-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-(2-hydroxyethylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

315.05652 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06380 168.4
[M+Na]+ 338.04574 181.0
[M+NH4]+ 333.09034 176.1
[M+K]+ 354.01968 172.7
[M-H]- 314.04924 170.7
[M+Na-2H]- 336.03119 171.8
[M]+ 315.05597 171.2
[M]- 315.05707 171.2
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