CID 362458

Nsc626405

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₃

SMILES

C1CCC(C(=O)C1)(C#N)C2CC(=O)N(C2=O)C3=CC=CC=C3

InChI

InChI=1S/C17H16N2O3/c18-11-17(9-5-4-8-14(17)20)13-10-15(21)19(16(13)22)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-10H2

InChIKey

UYYXZAWHOKHEEU-UHFFFAOYSA-N

Compound name

1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-oxocyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.1161 Da
Monoisotopic Mass: 1.3
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]+	297.123376	169.1
[M+Na]+	319.105318	178.9
[M-H]-	295.108824	175.6
[M+NH4]+	314.149923	184.5
[M+K]+	335.079258	171.3
[M+H-H2O]+	279.113360	154.7
[M+HCOO]-	341.114301	184.1
[M+CH3COO]-	355.129951	210.6
[M+Na-2H]-	317.090766	168.8
[M]+	296.11555142	160.1
[M]-	296.11664858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.