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]+ 126.06619 124.0
[M+Na]+ 148.04813 132.7
[M-H]- 124.05164 122.4
[M+NH4]+ 143.09274 143.1
[M+K]+ 164.02207 131.3
[M+H-H2O]+ 108.05617 116.6
[M+HCOO]- 170.05712 144.6
[M+CH3COO]- 184.07276 167.0
[M+Na-2H]- 146.03358 130.1
[M]+ 125.05837 122.9
[M]- 125.05946 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