CID 1415488

6-nitro-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Structural Information

Molecular Formula
C5H3N5O3
SMILES
C1=C(C(=O)N2C(=N1)N=CN2)[N+](=O)[O-]
InChI
InChI=1S/C5H3N5O3/c11-4-3(10(12)13)1-6-5-7-2-8-9(4)5/h1-2H,(H,6,7,8)
InChIKey
YJNXLKSCDFHLLQ-UHFFFAOYSA-N
Compound name
6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

181.02359 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03087 129.0
[M+Na]+ 204.01281 140.4
[M-H]- 180.01631 128.7
[M+NH4]+ 199.05741 145.0
[M+K]+ 219.98675 133.3
[M+H-H2O]+ 164.02085 125.7
[M+HCOO]- 226.02179 151.6
[M+CH3COO]- 240.03744 169.9
[M+Na-2H]- 201.99826 141.1
[M]+ 181.02304 128.5
[M]- 181.02414 128.5
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