CID 11116433

1,4-dioxaspiro[4.5]decane-8-carbonitrile

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1CC2(CCC1C#N)OCCO2
InChI
InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
InChIKey
WZWQNWWFCHNJON-UHFFFAOYSA-N
Compound name
1,4-dioxaspiro[4.5]decane-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

167.09464 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 130.9
[M+Na]+ 190.083858 139.7
[M-H]- 166.087364 136.2
[M+NH4]+ 185.128463 150.4
[M+K]+ 206.057798 137.5
[M+H-H2O]+ 150.091900 119.3
[M+HCOO]- 212.092841 146.3
[M+CH3COO]- 226.108491 143.1
[M+Na-2H]- 188.069306 137.8
[M]+ 167.09409142 122.6
[M]- 167.09518858 122.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe