CID 601879

80773-01-9

Structural Information

Molecular Formula
C5H4N6O2
SMILES
C1=C(C=NC2=NC(=NN21)N)[N+](=O)[O-]
InChI
InChI=1S/C5H4N6O2/c6-4-8-5-7-1-3(11(12)13)2-10(5)9-4/h1-2H,(H2,6,9)
InChIKey
OEPACHSODSKQIM-UHFFFAOYSA-N
Compound name
6-nitro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

180.03957 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04685 128.9
[M+Na]+ 203.02879 139.7
[M-H]- 179.03229 129.5
[M+NH4]+ 198.07339 145.2
[M+K]+ 219.00273 133.2
[M+H-H2O]+ 163.03683 125.2
[M+HCOO]- 225.03777 153.1
[M+CH3COO]- 239.05342 175.4
[M+Na-2H]- 201.01424 141.2
[M]+ 180.03902 127.9
[M]- 180.04012 127.9
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