CID 135489810

Nsc679482

Structural Information

Molecular Formula
C4H7N3O
SMILES
CCC1=NNC(=O)N1
InChI
InChI=1S/C4H7N3O/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
InChIKey
NSYKPXCGPMWPGL-UHFFFAOYSA-N
Compound name
3-ethyl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

113.058914 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.06619 120.4
[M+Na]+ 136.04813 130.3
[M-H]- 112.05164 117.8
[M+NH4]+ 131.09274 139.7
[M+K]+ 152.02207 127.7
[M+H-H2O]+ 96.056174 113.7
[M+HCOO]- 158.05712 140.8
[M+CH3COO]- 172.07276 161.7
[M+Na-2H]- 134.03358 126.9
[M]+ 113.05837 118.1
[M]- 113.05946 118.1
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.