CID 55289395

22244-57-1

Structural Information

Molecular Formula
C3H6N4O
SMILES
CN1C(=NNC1=O)N
InChI
InChI=1S/C3H6N4O/c1-7-2(4)5-6-3(7)8/h1H3,(H2,4,5)(H,6,8)
InChIKey
QHELAEITSNOMGT-UHFFFAOYSA-N
Compound name
3-amino-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

114.05416 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.06144 119.3
[M+Na]+ 137.04338 130.1
[M-H]- 113.04688 118.2
[M+NH4]+ 132.08798 138.9
[M+K]+ 153.01732 128.1
[M+H-H2O]+ 97.051420 112.4
[M+HCOO]- 159.05236 141.9
[M+CH3COO]- 173.06801 166.6
[M+Na-2H]- 135.02883 125.4
[M]+ 114.05361 117.1
[M]- 114.05471 117.1
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