CID 3046234

61871-58-7

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CCCCCC1(C(C(=O)NC(=O)C1C#N)C#N)C
InChI
InChI=1S/C13H17N3O2/c1-3-4-5-6-13(2)9(7-14)11(17)16-12(18)10(13)8-15/h9-10H,3-6H2,1-2H3,(H,16,17,18)
InChIKey
JYFYFJNCGTYGBC-UHFFFAOYSA-N
Compound name
4-methyl-2,6-dioxo-4-pentylpiperidine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.139356 157.8
[M+Na]+ 270.121298 167.3
[M-H]- 246.124804 159.9
[M+NH4]+ 265.165903 169.7
[M+K]+ 286.095238 163.0
[M+H-H2O]+ 230.129340 143.6
[M+HCOO]- 292.130281 166.6
[M+CH3COO]- 306.145931 222.1
[M+Na-2H]- 268.106746 158.2
[M]+ 247.13153142 149.3
[M]- 247.13262858 149.3
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.