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 188.7
[M+Na]+ 401.07912 203.4
[M-H]- 377.08262 194.2
[M+NH4]+ 396.12372 198.7
[M+K]+ 417.05306 194.8
[M+H-H2O]+ 361.08716 179.8
[M+HCOO]- 423.08810 200.8
[M+CH3COO]- 437.10375 198.8
[M+Na-2H]- 399.06457 188.5
[M]+ 378.08935 193.5
[M]- 378.09045 193.5
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.