CID 136216112

Thiaplakortone a

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₄S

SMILES

C1=CS(=O)(=O)C2=C(C3=C(C=NC3=C(C2=N1)O)CCN)O

InChI

InChI=1S/C12H11N3O4S/c13-2-1-6-5-15-8-7(6)10(16)12-9(11(8)17)14-3-4-20(12,18)19/h3-5,16-17H,1-2,13H2

InChIKey

GCRJQHDLTNHZMW-UHFFFAOYSA-N

Compound name

8-(2-aminoethyl)-1,1-dioxopyrrolo[2,3-g][1,4]benzothiazine-5,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 293.04703 Da
Monoisotopic Mass: -2.4
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]+	294.054306	159.3
[M+Na]+	316.036248	173.0
[M-H]-	292.039754	161.1
[M+NH4]+	311.080853	177.5
[M+K]+	332.010188	167.2
[M+H-H2O]+	276.044290	154.0
[M+HCOO]-	338.045231	175.5
[M+CH3COO]-	352.060881	171.8
[M+Na-2H]-	314.021696	165.2
[M]+	293.04648142	165.2
[M]-	293.04757858	165.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.