CID 96342

Da-236

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₂

SMILES

CC(=C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C

InChI

InChI=1S/C18H16N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-12H,1-2H3

InChIKey

PDPQOBMGUDTPIR-UHFFFAOYSA-N

Compound name

1,2-diphenyl-4-propan-2-ylidenepyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 292.1212 Da
Monoisotopic Mass: 3.9
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]+	293.12848	168.2
[M+Na]+	315.11042	176.5
[M-H]-	291.11392	175.8
[M+NH4]+	310.15502	182.6
[M+K]+	331.08436	171.1
[M+H-H2O]+	275.11846	158.9
[M+HCOO]-	337.11940	187.9
[M+CH3COO]-	351.13505	202.3
[M+Na-2H]-	313.09587	167.8
[M]+	292.12065	166.7
[M]-	292.12175	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe