CID 98935

4-methyl-2-pyrazolin-5-one

Structural Information

Molecular Formula
C4H6N2O
SMILES
CC1C=NNC1=O
InChI
InChI=1S/C4H6N2O/c1-3-2-5-6-4(3)7/h2-3H,1H3,(H,6,7)
InChIKey
GWYFIIHULJCWMO-UHFFFAOYSA-N
Compound name
4-methyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

98.04801 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 117.5
[M+Na]+ 121.03723 128.4
[M+NH4]+ 116.08183 125.3
[M+K]+ 137.01117 125.4
[M-H]- 97.040734 117.0
[M+Na-2H]- 119.02268 122.3
[M]+ 98.047461 118.6
[M]- 98.048559 118.6
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