CID 135985157

Schembl14941633

Structural Information

Molecular Formula
C3H3N3O2
SMILES
C(=O)C1=NNC(=O)N1
InChI
InChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)
InChIKey
YLAKZWGIZJMOJV-UHFFFAOYSA-N
Compound name
5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

113.02253 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.02981 117.6
[M+Na]+ 136.01175 128.1
[M-H]- 112.01525 115.2
[M+NH4]+ 131.05635 136.7
[M+K]+ 151.98569 125.6
[M+H-H2O]+ 96.019790 111.0
[M+HCOO]- 158.02073 138.7
[M+CH3COO]- 172.03638 159.9
[M+Na-2H]- 133.99720 124.6
[M]+ 113.02198 115.6
[M]- 113.02308 115.6
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.