CID 16077238

Chembl3950158

Structural Information

Molecular Formula
C16H13N3O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CN=CC=C3
InChI
InChI=1S/C16H13N3O2/c1-11-14(15(20)12-6-5-9-17-10-12)16(21)19(18-11)13-7-3-2-4-8-13/h2-10,18H,1H3
InChIKey
HYEZMWIIFNSCIY-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-(pyridine-3-carbonyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

279.10077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 163.0
[M+Na]+ 302.08999 172.3
[M-H]- 278.09349 168.4
[M+NH4]+ 297.13459 175.6
[M+K]+ 318.06393 166.4
[M+H-H2O]+ 262.09803 153.1
[M+HCOO]- 324.09897 183.0
[M+CH3COO]- 338.11462 174.3
[M+Na-2H]- 300.07544 165.8
[M]+ 279.10022 162.5
[M]- 279.10132 162.5
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

No patent data available for this compound.