CID 135718459

83160-78-5

Structural Information

Molecular Formula
C3H6N4O
SMILES
C(C1=NNC(=O)N1)N
InChI
InChI=1S/C3H6N4O/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8)
InChIKey
OSAGTWDZBBHEAO-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

124
Patents

114.05416 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.061436 119.8
[M+Na]+ 137.043378 129.2
[M-H]- 113.046884 116.9
[M+NH4]+ 132.087983 138.4
[M+K]+ 153.017318 126.3
[M+H-H2O]+ 97.051420 112.8
[M+HCOO]- 159.052361 140.9
[M+CH3COO]- 173.068011 163.0
[M+Na-2H]- 135.028826 126.2
[M]+ 114.05361142 115.3
[M]- 114.05470858 115.3
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