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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12338 169.1
[M+Na]+ 319.10532 178.9
[M-H]- 295.10882 175.6
[M+NH4]+ 314.14992 184.5
[M+K]+ 335.07926 171.3
[M+H-H2O]+ 279.11336 154.7
[M+HCOO]- 341.11430 184.1
[M+CH3COO]- 355.12995 210.6
[M+Na-2H]- 317.09077 168.8
[M]+ 296.11555 160.1
[M]- 296.11665 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.