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]+ 125.070936 123.3
[M+Na]+ 147.052878 131.9
[M-H]- 123.056384 124.3
[M+NH4]+ 142.097483 144.5
[M+K]+ 163.026818 131.4
[M+H-H2O]+ 107.060920 116.5
[M+HCOO]- 169.061861 146.4
[M+CH3COO]- 183.077511 169.8
[M+Na-2H]- 145.038326 129.4
[M]+ 124.06311142 123.9
[M]- 124.06420858 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

literature stripe

Patent stripe

patents stripe