CID 392531

Nsc693047

Structural Information

Molecular Formula
C13H11N3O
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C3=CC=CN3
InChI
InChI=1S/C13H11N3O/c17-13-9-12(11-7-4-8-14-11)15-16(13)10-5-2-1-3-6-10/h1-8,14H,9H2
InChIKey
GYDLKQZKKBEXIK-UHFFFAOYSA-N
Compound name
2-phenyl-5-(1H-pyrrol-2-yl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.09021 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 148.6
[M+Na]+ 248.07943 157.4
[M-H]- 224.08293 153.9
[M+NH4]+ 243.12403 165.2
[M+K]+ 264.05337 152.6
[M+H-H2O]+ 208.08747 139.5
[M+HCOO]- 270.08841 169.8
[M+CH3COO]- 284.10406 160.9
[M+Na-2H]- 246.06488 151.0
[M]+ 225.08966 146.2
[M]- 225.09076 146.2
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.