CID 78577

3-phenyl-5-pyrazolone

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1C(=NNC1=O)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey
OXRSFHYBIRFJSF-UHFFFAOYSA-N
Compound name
3-phenyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2101
Patents

160.06366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 131.5
[M+Na]+ 183.052878 140.0
[M-H]- 159.056384 134.4
[M+NH4]+ 178.097483 150.5
[M+K]+ 199.026818 136.5
[M+H-H2O]+ 143.060920 124.0
[M+HCOO]- 205.061861 153.2
[M+CH3COO]- 219.077511 144.8
[M+Na-2H]- 181.038326 137.5
[M]+ 160.06311142 128.4
[M]- 160.06420858 128.4
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