CID 117279

1-hydroxy-4-((tetrahydro-3-thienyl)amino)anthraquinone, s,s-dioxide

Structural Information

Molecular Formula
C18H15NO5S
SMILES
C1CS(=O)(=O)CC1NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H15NO5S/c20-14-6-5-13(19-10-7-8-25(23,24)9-10)15-16(14)18(22)12-4-2-1-3-11(12)17(15)21/h1-6,10,19-20H,7-9H2
InChIKey
MYWBSKXMLIVHKW-UHFFFAOYSA-N
Compound name
1-[(1,1-dioxothiolan-3-yl)amino]-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.0671 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07438 176.3
[M+Na]+ 380.05632 186.1
[M-H]- 356.05982 183.9
[M+NH4]+ 375.10092 194.5
[M+K]+ 396.03026 180.5
[M+H-H2O]+ 340.06436 170.6
[M+HCOO]- 402.06530 191.2
[M+CH3COO]- 416.08095 187.5
[M+Na-2H]- 378.04177 179.3
[M]+ 357.06655 178.4
[M]- 357.06765 178.4
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