CID 3064805

Brn 5648235

Structural Information

Molecular Formula
C14H14N6O2S
SMILES
CCN1C2=NC3=C(N2CC(=N1)C4=CC=CS4)C(=O)NC(=O)N3C
InChI
InChI=1S/C14H14N6O2S/c1-3-20-13-15-11-10(12(21)16-14(22)18(11)2)19(13)7-8(17-20)9-5-4-6-23-9/h4-6H,3,7H2,1-2H3,(H,16,21,22)
InChIKey
JQNIPPNHQORIAS-UHFFFAOYSA-N
Compound name
1-ethyl-9-methyl-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

330.0899 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09718 177.3
[M+Na]+ 353.07912 192.6
[M-H]- 329.08262 179.7
[M+NH4]+ 348.12372 189.9
[M+K]+ 369.05306 185.4
[M+H-H2O]+ 313.08716 169.8
[M+HCOO]- 375.08810 189.5
[M+CH3COO]- 389.10375 188.3
[M+Na-2H]- 351.06457 176.8
[M]+ 330.08935 183.4
[M]- 330.09045 183.4
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.