CID 17673

2749-59-9

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=NN(C(=O)C1)C
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

112.06366 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 119.3
[M+Na]+ 135.05288 129.5
[M-H]- 111.05638 120.8
[M+NH4]+ 130.09748 141.7
[M+K]+ 151.02682 128.9
[M+H-H2O]+ 95.060920 113.3
[M+HCOO]- 157.06186 142.3
[M+CH3COO]- 171.07751 168.5
[M+Na-2H]- 133.03833 124.8
[M]+ 112.06311 119.5
[M]- 112.06421 119.5
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