CID 574489

3201-28-3

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=CC(=O)NN1C
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)
InChIKey
ZITWSNQLWBKRBT-UHFFFAOYSA-N
Compound name
2,3-dimethyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

126
Patents

112.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 120.2
[M+Na]+ 135.05288 132.2
[M+NH4]+ 130.09748 127.9
[M+K]+ 151.02682 129.0
[M-H]- 111.05638 119.9
[M+Na-2H]- 133.03833 125.5
[M]+ 112.06311 121.6
[M]- 112.06421 121.6
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