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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05431 159.3
[M+Na]+ 316.03625 173.0
[M-H]- 292.03975 161.1
[M+NH4]+ 311.08085 177.5
[M+K]+ 332.01019 167.2
[M+H-H2O]+ 276.04429 154.0
[M+HCOO]- 338.04523 175.5
[M+CH3COO]- 352.06088 171.8
[M+Na-2H]- 314.02170 165.2
[M]+ 293.04648 165.2
[M]- 293.04758 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.