CID 135465438

Chembl273647

Structural Information

Molecular Formula
C13H6N2O4S
SMILES
C1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)SC4=NC=CN34)O
InChI
InChI=1S/C13H6N2O4S/c16-5-1-2-6(17)8-7(5)10(18)9-12(11(8)19)20-13-14-3-4-15(9)13/h1-4,16-17H
InChIKey
DTFDNBUNRQJSRF-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-16-thia-11,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,12,14-hexaene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.00482 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01210 159.4
[M+Na]+ 308.99404 173.9
[M-H]- 284.99754 163.2
[M+NH4]+ 304.03864 179.5
[M+K]+ 324.96798 168.5
[M+H-H2O]+ 269.00208 155.5
[M+HCOO]- 331.00302 174.4
[M+CH3COO]- 345.01867 172.6
[M+Na-2H]- 306.97949 162.1
[M]+ 286.00427 166.1
[M]- 286.00537 166.1
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.