CID 3064804

Brn 5631925

Structural Information

Molecular Formula
C12H10N6O2S
SMILES
CN1C2=C(C(=O)NC1=O)N3CC(=NNC3=N2)C4=CC=CS4
InChI
InChI=1S/C12H10N6O2S/c1-17-9-8(10(19)14-12(17)20)18-5-6(7-3-2-4-21-7)15-16-11(18)13-9/h2-4H,5H2,1H3,(H,13,16)(H,14,19,20)
InChIKey
BKQSZQHAGFWHPK-UHFFFAOYSA-N
Compound name
9-methyl-3-thiophen-2-yl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0586 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06588 167.6
[M+Na]+ 325.04782 182.7
[M-H]- 301.05132 168.8
[M+NH4]+ 320.09242 180.5
[M+K]+ 341.02176 175.2
[M+H-H2O]+ 285.05586 160.6
[M+HCOO]- 347.05680 179.2
[M+CH3COO]- 361.07245 178.6
[M+Na-2H]- 323.03327 168.6
[M]+ 302.05805 171.1
[M]- 302.05915 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.