CID 3078469

1-(4-pyridylcarbonyl)-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula
C15H13N3O
SMILES
C1C=NN(C1C2=CC=CC=C2)C(=O)C3=CC=NC=C3
InChI
InChI=1S/C15H13N3O/c19-15(13-6-9-16-10-7-13)18-14(8-11-17-18)12-4-2-1-3-5-12/h1-7,9-11,14H,8H2
InChIKey
NCNSWABPPPVHPQ-UHFFFAOYSA-N
Compound name
(3-phenyl-3,4-dihydropyrazol-2-yl)-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

251.10587 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11315 156.7
[M+Na]+ 274.09509 164.0
[M-H]- 250.09859 162.3
[M+NH4]+ 269.13969 170.6
[M+K]+ 290.06903 159.3
[M+H-H2O]+ 234.10313 146.1
[M+HCOO]- 296.10407 176.7
[M+CH3COO]- 310.11972 168.0
[M+Na-2H]- 272.08054 160.9
[M]+ 251.10532 154.7
[M]- 251.10642 154.7
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