CID 19012190

1-(1h-pyrazol-3-yl)propan-1-one

Structural Information

Molecular Formula
C6H8N2O
SMILES
CCC(=O)C1=CC=NN1
InChI
InChI=1S/C6H8N2O/c1-2-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKey
GXMZKSUWPJHWHY-UHFFFAOYSA-N
Compound name
1-(1H-pyrazol-5-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

124.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 124.2
[M+Na]+ 147.052878 132.4
[M-H]- 123.056384 123.9
[M+NH4]+ 142.097483 144.7
[M+K]+ 163.026818 130.9
[M+H-H2O]+ 107.060920 117.6
[M+HCOO]- 169.061861 145.8
[M+CH3COO]- 183.077511 167.0
[M+Na-2H]- 145.038326 129.8
[M]+ 124.06311142 122.9
[M]- 124.06420858 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