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]+ 112.050536 118.3
[M+Na]+ 134.032478 128.9
[M-H]- 110.035984 117.1
[M+NH4]+ 129.077083 138.3
[M+K]+ 150.006418 126.6
[M+H-H2O]+ 94.040520 111.5
[M+HCOO]- 156.041461 140.3
[M+CH3COO]- 170.057111 163.4
[M+Na-2H]- 132.017926 125.3
[M]+ 111.04271142 117.1
[M]- 111.04380858 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.