CID 135618624

1,9-dimethyl-8-azaxanthin

Structural Information

Molecular Formula
C6H7N5O2
SMILES
CN1C2=C(C(=O)N(C(=O)N2)C)N=N1
InChI
InChI=1S/C6H7N5O2/c1-10-5(12)3-4(7-6(10)13)11(2)9-8-3/h1-2H3,(H,7,13)
InChIKey
GTHVLJOZZSSHKS-UHFFFAOYSA-N
Compound name
3,6-dimethyl-4H-triazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.05997 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06725 136.1
[M+Na]+ 204.04919 151.0
[M-H]- 180.05269 134.7
[M+NH4]+ 199.09379 152.4
[M+K]+ 220.02313 146.8
[M+H-H2O]+ 164.05723 128.3
[M+HCOO]- 226.05817 156.1
[M+CH3COO]- 240.07382 149.7
[M+Na-2H]- 202.03464 143.3
[M]+ 181.05942 139.5
[M]- 181.06052 139.5
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.