CID 200578

1,3,9-trimethyl-8-azaxanthin

Structural Information

Molecular Formula
C7H9N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=NN2C
InChI
InChI=1S/C7H9N5O2/c1-10-5-4(8-9-12(5)3)6(13)11(2)7(10)14/h1-3H3
InChIKey
ZHCFHGXBVBRMMM-UHFFFAOYSA-N
Compound name
3,4,6-trimethyltriazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.07562 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.08290 139.8
[M+Na]+ 218.06484 155.6
[M-H]- 194.06834 139.9
[M+NH4]+ 213.10944 156.5
[M+K]+ 234.03878 152.0
[M+H-H2O]+ 178.07288 131.9
[M+HCOO]- 240.07382 160.9
[M+CH3COO]- 254.08947 185.3
[M+Na-2H]- 216.05029 146.2
[M]+ 195.07507 145.8
[M]- 195.07617 145.8
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.