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

13
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

literature stripe

Patent stripe

patents stripe