CID 575006

4254-55-1

Structural Information

Molecular Formula
C3H6N4O
SMILES
CN1C(=O)N(C=N1)N
InChI
InChI=1S/C3H6N4O/c1-6-3(8)7(4)2-5-6/h2H,4H2,1H3
InChIKey
ZEBYNMYXQZRGNV-UHFFFAOYSA-N
Compound name
4-amino-2-methyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

114.05416 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.061436 118.3
[M+Na]+ 137.043378 129.5
[M-H]- 113.046884 118.5
[M+NH4]+ 132.087983 138.6
[M+K]+ 153.017318 128.4
[M+H-H2O]+ 97.051420 111.2
[M+HCOO]- 159.052361 142.4
[M+CH3COO]- 173.068011 169.2
[M+Na-2H]- 135.028826 125.0
[M]+ 114.05361142 118.0
[M]- 114.05470858 118.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.