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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06996 160.0
[M+Na]+ 318.05190 172.7
[M-H]- 294.05540 161.3
[M+NH4]+ 313.09650 178.1
[M+K]+ 334.02584 167.1
[M+H-H2O]+ 278.05994 154.8
[M+HCOO]- 340.06088 174.8
[M+CH3COO]- 354.07653 172.0
[M+Na-2H]- 316.03735 165.0
[M]+ 295.06213 164.6
[M]- 295.06323 164.6
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.