CID 54050369

1-(4h-1,2,4-triazol-3-yl)propan-1-one

Structural Information

Molecular Formula
C5H7N3O
SMILES
CCC(=O)C1=NC=NN1
InChI
InChI=1S/C5H7N3O/c1-2-4(9)5-6-3-7-8-5/h3H,2H2,1H3,(H,6,7,8)
InChIKey
LRRQOKCTIMDAOG-UHFFFAOYSA-N
Compound name
1-(1H-1,2,4-triazol-5-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

125.058914 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.06619 124.7
[M+Na]+ 148.04813 135.3
[M+NH4]+ 143.09274 131.3
[M+K]+ 164.02207 132.8
[M-H]- 124.05164 123.1
[M+Na-2H]- 146.03358 129.6
[M]+ 125.05837 125.4
[M]- 125.05946 125.4
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

patents stripe