CID 3039090

42190-56-7

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₄

SMILES

CC(=O)CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CO

InChI

InChI=1S/C20H20N2O4/c1-15(24)12-13-20(14-23)18(25)21(16-8-4-2-5-9-16)22(19(20)26)17-10-6-3-7-11-17/h2-11,23H,12-14H2,1H3

InChIKey

CCDRXZCXLVZMDP-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 352.1423 Da
Monoisotopic Mass: 2.2
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]+	353.149576	182.1
[M+Na]+	375.131518	189.5
[M-H]-	351.135024	188.2
[M+NH4]+	370.176123	195.0
[M+K]+	391.105458	184.5
[M+H-H2O]+	335.139560	172.9
[M+HCOO]-	397.140501	199.9
[M+CH3COO]-	411.156151	210.3
[M+Na-2H]-	373.116966	181.8
[M]+	352.14175142	182.6
[M]-	352.14284858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe