CID 97947

6628-22-4

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1C(=NNC1=O)C
InChI
InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h3H,1-2H3,(H,7,8)
InChIKey
PRCIXKQBKWRGMA-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

112.06366 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 120.5
[M+Na]+ 135.05288 130.3
[M-H]- 111.05638 120.6
[M+NH4]+ 130.09748 142.1
[M+K]+ 151.02682 128.7
[M+H-H2O]+ 95.060920 114.7
[M+HCOO]- 157.06186 141.9
[M+CH3COO]- 171.07751 165.8
[M+Na-2H]- 133.03833 125.5
[M]+ 112.06311 118.8
[M]- 112.06421 118.8
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