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

2
Patents

377.07217 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07945 185.0
[M+Na]+ 400.06139 194.8
[M-H]- 376.06489 192.2
[M+NH4]+ 395.10599 198.6
[M+K]+ 416.03533 188.5
[M+H-H2O]+ 360.06943 176.9
[M+HCOO]- 422.07037 199.7
[M+CH3COO]- 436.08602 195.3
[M+Na-2H]- 398.04684 187.5
[M]+ 377.07162 188.6
[M]- 377.07272 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