CID 530301

Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate

Structural Information

Molecular Formula
C12H19NO2
SMILES
CCOC(=O)C(C#N)C1(CCCCC1)C
InChI
InChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3
InChIKey
ROHCCJIABRKISQ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

209.14159 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.14887 149.2
[M+Na]+ 232.13081 157.9
[M+NH4]+ 227.17541 154.5
[M+K]+ 248.10475 148.1
[M-H]- 208.13431 142.8
[M+Na-2H]- 230.11626 151.7
[M]+ 209.14104 147.7
[M]- 209.14214 147.7
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

patents stripe