CID 95842

2278-15-1

Structural Information

Molecular Formula
C6H7N5O2
SMILES
CN1C2=NNN=C2C(=O)N(C1=O)C
InChI
InChI=1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)
InChIKey
YSKBPNLSRKSFFI-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

11
Patents

181.05997 Da
Monoisotopic Mass

-0.8
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

literature stripe

Patent stripe

patents stripe