CID 456816

4ph5oxopyrazol

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC=C(C=C1)C2C=NNC2=O
InChI
InChI=1S/C9H8N2O/c12-9-8(6-10-11-9)7-4-2-1-3-5-7/h1-6,8H,(H,11,12)
InChIKey
ZYLZVEUXGDGKKJ-UHFFFAOYSA-N
Compound name
4-phenyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.06366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 131.5
[M+Na]+ 183.05288 140.0
[M-H]- 159.05638 134.4
[M+NH4]+ 178.09748 150.5
[M+K]+ 199.02682 136.5
[M+H-H2O]+ 143.06092 124.0
[M+HCOO]- 205.06186 153.2
[M+CH3COO]- 219.07751 144.8
[M+Na-2H]- 181.03833 137.5
[M]+ 160.06311 128.4
[M]- 160.06421 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.