CID 21828217

53975-75-0

Structural Information

Molecular Formula
C5H4N4O
SMILES
C1=CN2C(=NNC2=O)C=N1
InChI
InChI=1S/C5H4N4O/c10-5-8-7-4-3-6-1-2-9(4)5/h1-3H,(H,8,10)
InChIKey
CLGWVBPVZYVPMR-UHFFFAOYSA-N
Compound name
2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

136.03851 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.04579 122.2
[M+Na]+ 159.02773 134.7
[M-H]- 135.03123 121.1
[M+NH4]+ 154.07233 141.0
[M+K]+ 175.00167 131.3
[M+H-H2O]+ 119.03577 114.5
[M+HCOO]- 181.03671 143.7
[M+CH3COO]- 195.05236 136.3
[M+Na-2H]- 157.01318 132.6
[M]+ 136.03796 123.0
[M]- 136.03906 123.0
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