CID 3078469

121306-60-3

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: 19
Patents: 251.10587 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.113146	156.7
[M+Na]+	274.095088	164.0
[M-H]-	250.098594	162.3
[M+NH4]+	269.139693	170.6
[M+K]+	290.069028	159.3
[M+H-H2O]+	234.103130	146.1
[M+HCOO]-	296.104071	176.7
[M+CH3COO]-	310.119721	168.0
[M+Na-2H]-	272.080536	160.9
[M]+	251.10532142	154.7
[M]-	251.10641858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe