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]+ 248.13936 157.8
[M+Na]+ 270.12130 167.3
[M-H]- 246.12480 159.9
[M+NH4]+ 265.16590 169.7
[M+K]+ 286.09524 163.0
[M+H-H2O]+ 230.12934 143.6
[M+HCOO]- 292.13028 166.6
[M+CH3COO]- 306.14593 222.1
[M+Na-2H]- 268.10675 158.2
[M]+ 247.13153 149.3
[M]- 247.13263 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.