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

47
Patents

127.07456 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.081836 123.7
[M+Na]+ 150.063778 134.6
[M-H]- 126.067284 122.8
[M+NH4]+ 145.108383 143.5
[M+K]+ 166.037718 132.6
[M+H-H2O]+ 110.071820 117.0
[M+HCOO]- 172.072761 145.2
[M+CH3COO]- 186.088411 168.5
[M+Na-2H]- 148.049226 129.5
[M]+ 127.07401142 124.0
[M]- 127.07510858 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