CID 567624

1003-23-2

Structural Information

Molecular Formula
C2H4N4O
SMILES
C1=NNC(=O)N1N
InChI
InChI=1S/C2H4N4O/c3-6-1-4-5-2(6)7/h1H,3H2,(H,5,7)
InChIKey
CPCBLTSIDBUNNE-UHFFFAOYSA-N
Compound name
4-amino-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

73
Patents

100.03851 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.04579 114.5
[M+Na]+ 123.02773 124.7
[M-H]- 99.031234 113.1
[M+NH4]+ 118.07233 134.4
[M+K]+ 139.00167 123.1
[M+H-H2O]+ 83.035770 107.5
[M+HCOO]- 145.03671 137.4
[M+CH3COO]- 159.05236 162.4
[M+Na-2H]- 121.01318 121.9
[M]+ 100.03796 111.5
[M]- 100.03906 111.5
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