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

11
Patents

125.058914 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.066190 124.0
[M+Na]+ 148.048132 132.7
[M-H]- 124.051638 122.4
[M+NH4]+ 143.092737 143.1
[M+K]+ 164.022072 131.3
[M+H-H2O]+ 108.056174 116.6
[M+HCOO]- 170.057115 144.6
[M+CH3COO]- 184.072765 167.0
[M+Na-2H]- 146.033580 130.1
[M]+ 125.05836542 122.9
[M]- 125.05946258 122.9
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