CID 388180

Nsc682745

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃

SMILES

CCC1(C(=O)NN(C1=O)C(=O)C2=CC=CC=C2)CC

InChI

InChI=1S/C14H16N2O3/c1-3-14(4-2)12(18)15-16(13(14)19)11(17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,18)

InChIKey

RNJLYTLOIOZXJO-UHFFFAOYSA-N

Compound name

1-benzoyl-4,4-diethylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.1161 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]+	261.123376	158.2
[M+Na]+	283.105318	166.4
[M-H]-	259.108824	161.2
[M+NH4]+	278.149923	175.4
[M+K]+	299.079258	162.7
[M+H-H2O]+	243.113360	151.2
[M+HCOO]-	305.114301	176.6
[M+CH3COO]-	319.129951	192.3
[M+Na-2H]-	281.090766	159.4
[M]+	260.11555142	157.4
[M]-	260.11664858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe