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

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 166.4
[M+Na]+ 338.04574 175.9
[M-H]- 314.04924 169.1
[M+NH4]+ 333.09034 182.2
[M+K]+ 354.01968 169.8
[M+H-H2O]+ 298.05378 160.4
[M+HCOO]- 360.05472 179.9
[M+CH3COO]- 374.07037 205.7
[M+Na-2H]- 336.03119 169.2
[M]+ 315.05597 168.8
[M]- 315.05707 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