CID 316289

1h-pyrazol-5(4h)-one

Structural Information

Molecular Formula
C3H4N2O
SMILES
C1C=NNC1=O
InChI
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)
InChIKey
ZRHUHDUEXWHZMA-UHFFFAOYSA-N
Compound name
1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10244
Patents

84.032364 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.039640 113.5
[M+Na]+ 107.02158 124.2
[M+NH4]+ 102.06619 121.3
[M+K]+ 122.99552 121.1
[M-H]- 83.025088 112.9
[M+Na-2H]- 105.00703 118.7
[M]+ 84.031815 114.4
[M]- 84.032913 114.4
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