CID 2817078

Oprea1_055003

Structural Information

Molecular Formula
C12H9N3O3S
SMILES
CC1=CC=C(O1)C=C2C(=O)N3C(=NC(=O)C(=N3)C)S2
InChI
InChI=1S/C12H9N3O3S/c1-6-3-4-8(18-6)5-9-11(17)15-12(19-9)13-10(16)7(2)14-15/h3-5H,1-2H3
InChIKey
JVNHHCCCFVXDAA-UHFFFAOYSA-N
Compound name
6-methyl-2-[(5-methylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

275.03647 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.043746 158.5
[M+Na]+ 298.025688 174.4
[M-H]- 274.029194 166.0
[M+NH4]+ 293.070293 175.9
[M+K]+ 313.999628 170.4
[M+H-H2O]+ 258.033730 152.6
[M+HCOO]- 320.034671 178.1
[M+CH3COO]- 334.050321 173.2
[M+Na-2H]- 296.011136 159.6
[M]+ 275.03592142 167.5
[M]- 275.03701858 167.5
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.