CID 106145

Einecs 267-766-8

Structural Information

Molecular Formula
C20H13NO4S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)SC4=CC=C(C=C4)O)N
InChI
InChI=1S/C20H13NO4S/c21-18-15(26-11-7-5-10(22)6-8-11)9-14(23)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2
InChIKey
NZRGKQQMKNRNLS-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-(4-hydroxyphenyl)sulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

363.05652 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06380 180.1
[M+Na]+ 386.04574 190.0
[M-H]- 362.04924 186.2
[M+NH4]+ 381.09034 193.6
[M+K]+ 402.01968 183.1
[M+H-H2O]+ 346.05378 172.7
[M+HCOO]- 408.05472 193.7
[M+CH3COO]- 422.07037 190.3
[M+Na-2H]- 384.03119 182.9
[M]+ 363.05597 181.8
[M]- 363.05707 181.8
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