CID 12235074

4-ethyl-3-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C5H9N3O
SMILES
CCN1C(=NNC1=O)C
InChI
InChI=1S/C5H9N3O/c1-3-8-4(2)6-7-5(8)9/h3H2,1-2H3,(H,7,9)
InChIKey
GROINEYGPPQQDZ-UHFFFAOYSA-N
Compound name
4-ethyl-3-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

127.07456 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.08184 123.7
[M+Na]+ 150.06378 134.6
[M-H]- 126.06728 122.8
[M+NH4]+ 145.10838 143.5
[M+K]+ 166.03772 132.6
[M+H-H2O]+ 110.07182 117.0
[M+HCOO]- 172.07276 145.2
[M+CH3COO]- 186.08841 168.5
[M+Na-2H]- 148.04923 129.5
[M]+ 127.07401 124.0
[M]- 127.07511 124.0
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

patents stripe