CID 106143

Einecs 267-764-7

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

6
Patents

315.05652 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.063796 166.4
[M+Na]+ 338.045738 175.9
[M-H]- 314.049244 169.1
[M+NH4]+ 333.090343 182.2
[M+K]+ 354.019678 169.8
[M+H-H2O]+ 298.053780 160.4
[M+HCOO]- 360.054721 179.9
[M+CH3COO]- 374.070371 205.7
[M+Na-2H]- 336.031186 169.2
[M]+ 315.05597142 168.8
[M]- 315.05706858 168.8
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