CID 3087493

4-vinyl-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C4H5N3O
SMILES
C=CN1C=NNC1=O
InChI
InChI=1S/C4H5N3O/c1-2-7-3-5-6-4(7)8/h2-3H,1H2,(H,6,8)
InChIKey
BJDKLXOVGAGGHJ-UHFFFAOYSA-N
Compound name
4-ethenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

111.04326 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.05054 118.3
[M+Na]+ 134.03248 128.9
[M-H]- 110.03598 117.1
[M+NH4]+ 129.07708 138.3
[M+K]+ 150.00642 126.6
[M+H-H2O]+ 94.040520 111.5
[M+HCOO]- 156.04146 140.3
[M+CH3COO]- 170.05711 163.4
[M+Na-2H]- 132.01793 125.3
[M]+ 111.04271 117.1
[M]- 111.04381 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.