CID 136260825

Thiaplakortones b

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₄S

SMILES

C1CS(=O)(=O)C2=C(C3=C(C=NC3=C(C2=N1)O)CCN)O

InChI

InChI=1S/C12H13N3O4S/c13-2-1-6-5-15-8-7(6)10(16)12-9(11(8)17)14-3-4-20(12,18)19/h5,16-17H,1-4,13H2

InChIKey

GWJGABFHUQFFAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 295.06268 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]+	296.069956	160.0
[M+Na]+	318.051898	172.7
[M-H]-	294.055404	161.3
[M+NH4]+	313.096503	178.1
[M+K]+	334.025838	167.1
[M+H-H2O]+	278.059940	154.8
[M+HCOO]-	340.060881	174.8
[M+CH3COO]-	354.076531	172.0
[M+Na-2H]-	316.037346	165.0
[M]+	295.06213142	164.6
[M]-	295.06322858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.