CID 574489

1,5-dimethyl-2,3-dihydro-1h-pyrazol-3-one

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
2
Annotation Hits

2
References

287
Patents

112.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 118.7
[M+Na]+ 135.052878 129.5
[M-H]- 111.056384 119.2
[M+NH4]+ 130.097483 140.5
[M+K]+ 151.026818 127.7
[M+H-H2O]+ 95.060920 113.0
[M+HCOO]- 157.061861 141.6
[M+CH3COO]- 171.077511 165.5
[M+Na-2H]- 133.038326 124.7
[M]+ 112.06311142 118.5
[M]- 112.06420858 118.5
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