CID 10965422

Ethyl 2-(1-cyanocyclohexyl)acetate

Structural Information

Molecular Formula
C11H17NO2
SMILES
CCOC(=O)CC1(CCCCC1)C#N
InChI
InChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3
InChIKey
MRYZGCDTKUSBFA-UHFFFAOYSA-N
Compound name
ethyl 2-(1-cyanocyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

195.12593 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.133206 143.7
[M+Na]+ 218.115148 151.2
[M-H]- 194.118654 146.6
[M+NH4]+ 213.159753 162.9
[M+K]+ 234.089088 148.4
[M+H-H2O]+ 178.123190 132.4
[M+HCOO]- 240.124131 160.1
[M+CH3COO]- 254.139781 194.7
[M+Na-2H]- 216.100596 148.0
[M]+ 195.12538142 137.3
[M]- 195.12647858 137.3
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