CID 5155003

64882-48-0

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC(=O)CN1C=CC=N1
InChI
InChI=1S/C6H8N2O/c1-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3
InChIKey
VEHXUIISDCBVKJ-UHFFFAOYSA-N
Compound name
1-pyrazol-1-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

124.06366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 123.3
[M+Na]+ 147.05288 131.9
[M-H]- 123.05638 124.3
[M+NH4]+ 142.09748 144.5
[M+K]+ 163.02682 131.4
[M+H-H2O]+ 107.06092 116.5
[M+HCOO]- 169.06186 146.4
[M+CH3COO]- 183.07751 169.8
[M+Na-2H]- 145.03833 129.4
[M]+ 124.06311 123.9
[M]- 124.06421 123.9
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

No patent data available for this compound.