CID 239612

Ethyl 2-cyano-2-cyclohexylacetate

Structural Information

Molecular Formula
C11H17NO2
SMILES
CCOC(=O)C(C#N)C1CCCCC1
InChI
InChI=1S/C11H17NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h9-10H,2-7H2,1H3
InChIKey
NUYCINUWJWAOFR-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-cyclohexylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

195.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.13321 144.4
[M+Na]+ 218.11515 150.5
[M-H]- 194.11865 146.8
[M+NH4]+ 213.15975 161.5
[M+K]+ 234.08909 148.4
[M+H-H2O]+ 178.12319 132.2
[M+HCOO]- 240.12413 159.8
[M+CH3COO]- 254.13978 195.9
[M+Na-2H]- 216.10060 146.4
[M]+ 195.12538 137.0
[M]- 195.12648 137.0
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