CID 51036475

1270084-92-8

Structural Information

Molecular Formula
C17H17N3O
SMILES
CCCC1=C(NN(C1=O)C2=CC=CC=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,19H,2,8H2,1H3
InChIKey
GIWZEELPLKPYBA-UHFFFAOYSA-N
Compound name
5-phenyl-4-propyl-2-pyridin-2-yl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

205
Patents

279.13718 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.144456 165.3
[M+Na]+ 302.126398 174.5
[M-H]- 278.129904 170.3
[M+NH4]+ 297.171003 178.2
[M+K]+ 318.100338 167.7
[M+H-H2O]+ 262.134440 155.1
[M+HCOO]- 324.135381 185.6
[M+CH3COO]- 338.151031 176.4
[M+Na-2H]- 300.111846 168.7
[M]+ 279.13663142 165.1
[M]- 279.13772858 165.1
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