CID 3064806

Brn 5656451

Structural Information

Molecular Formula
C18H14N6O2S
SMILES
CN1C2=C(C(=O)NC1=O)N3CC(=NN(C3=N2)C4=CC=CC=C4)C5=CC=CS5
InChI
InChI=1S/C18H14N6O2S/c1-22-15-14(16(25)20-18(22)26)23-10-12(13-8-5-9-27-13)21-24(17(23)19-15)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,20,25,26)
InChIKey
REAIMNQKGFRWTL-UHFFFAOYSA-N
Compound name
9-methyl-1-phenyl-3-thiophen-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0899 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09718 186.3
[M+Na]+ 401.07912 203.3
[M+NH4]+ 396.12372 192.7
[M+K]+ 417.05306 197.8
[M-H]- 377.08262 189.7
[M+Na-2H]- 399.06457 193.3
[M]+ 378.08935 190.2
[M]- 378.09045 190.2
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.