CID 3041630

54505-60-1

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

C1=CC=C(C=C1)CC2C(=O)NN(C2=O)C3=CC=CC=C3

InChI

InChI=1S/C16H14N2O2/c19-15-14(11-12-7-3-1-4-8-12)16(20)18(17-15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,19)

InChIKey

WBCMDBXBMDROSN-UHFFFAOYSA-N

Compound name

4-benzyl-1-phenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.10553 Da
Monoisotopic Mass: 2.7
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]+	267.11281	160.7
[M+Na]+	289.09475	168.4
[M-H]-	265.09825	166.6
[M+NH4]+	284.13935	175.1
[M+K]+	305.06869	162.6
[M+H-H2O]+	249.10279	151.5
[M+HCOO]-	311.10373	180.3
[M+CH3COO]-	325.11938	171.9
[M+Na-2H]-	287.08020	162.7
[M]+	266.10498	157.5
[M]-	266.10608	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe