CID 98282

2654-57-1

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CC1CN(NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)

InChIKey

ZZEYCGJAYIHIAZ-UHFFFAOYSA-N

Compound name

4-methyl-1-phenylpyrazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 3172
Patents: 176.09496 Da
Monoisotopic Mass: 1.8
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]+	177.102236	137.9
[M+Na]+	199.084178	145.8
[M-H]-	175.087684	140.6
[M+NH4]+	194.128783	156.5
[M+K]+	215.058118	142.3
[M+H-H2O]+	159.092220	130.4
[M+HCOO]-	221.093161	157.8
[M+CH3COO]-	235.108811	176.8
[M+Na-2H]-	197.069626	141.5
[M]+	176.09441142	134.1
[M]-	176.09550858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe