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: 1
Patents: 357.0671 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.074376	176.3
[M+Na]+	380.056318	186.1
[M-H]-	356.059824	183.9
[M+NH4]+	375.100923	194.5
[M+K]+	396.030258	180.5
[M+H-H2O]+	340.064360	170.6
[M+HCOO]-	402.065301	191.2
[M+CH3COO]-	416.080951	187.5
[M+Na-2H]-	378.041766	179.3
[M]+	357.06655142	178.4
[M]-	357.06764858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe