CID 107513

4173-73-3

Structural Information

Molecular Formula

C₁₇H₁₅N₃O

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC3=CC=CC=C3

InChI

InChI=1S/C17H15N3O/c1-13-16(12-18-14-8-4-2-5-9-14)17(21)20(19-13)15-10-6-3-7-11-15/h2-12,19H,1H3

InChIKey

XIOAQEDPIRQHPA-UHFFFAOYSA-N

Compound name

5-methyl-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 6
Patents: 277.12152 Da
Monoisotopic Mass: 3.4
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]+	278.128796	163.5
[M+Na]+	300.110738	172.5
[M-H]-	276.114244	171.3
[M+NH4]+	295.155343	178.2
[M+K]+	316.084678	166.2
[M+H-H2O]+	260.118780	153.7
[M+HCOO]-	322.119721	188.0
[M+CH3COO]-	336.135371	175.6
[M+Na-2H]-	298.096186	167.9
[M]+	277.12097142	163.2
[M]-	277.12206858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe