CID 118727

Einecs 252-178-6

Structural Information

Molecular Formula
C21H15NO4S
SMILES
CSC1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C21H15NO4S/c1-27-12-8-6-11(7-9-12)26-16-10-15(23)17-18(19(16)22)21(25)14-5-3-2-4-13(14)20(17)24/h2-10,23H,22H2,1H3
InChIKey
WXOSHVARKGGGQM-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-(4-methylsulfanylphenoxy)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

377.07217 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.079446 185.0
[M+Na]+ 400.061388 194.8
[M-H]- 376.064894 192.2
[M+NH4]+ 395.105993 198.6
[M+K]+ 416.035328 188.5
[M+H-H2O]+ 360.069430 176.9
[M+HCOO]- 422.070371 199.7
[M+CH3COO]- 436.086021 195.3
[M+Na-2H]- 398.046836 187.5
[M]+ 377.07162142 188.6
[M]- 377.07271858 188.6
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