CID 5331378

Chembl3290406

Structural Information

Molecular Formula
C11H8N2O4S
SMILES
C1=CC(=C(C=C1C=C2C(=O)NC(=S)NC2=O)O)O
InChI
InChI=1S/C11H8N2O4S/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKey
DELWWBDBFMAAMG-UHFFFAOYSA-N
Compound name
5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

264.02048 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02776 157.3
[M+Na]+ 287.00970 165.7
[M-H]- 263.01320 156.4
[M+NH4]+ 282.05430 169.1
[M+K]+ 302.98364 158.1
[M+H-H2O]+ 247.01774 150.8
[M+HCOO]- 309.01868 166.0
[M+CH3COO]- 323.03433 184.6
[M+Na-2H]- 284.99515 156.0
[M]+ 264.01993 151.8
[M]- 264.02103 151.8
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

patents stripe