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]+ 210.148866 148.8
[M+Na]+ 232.130808 155.6
[M-H]- 208.134314 151.5
[M+NH4]+ 227.175413 167.4
[M+K]+ 248.104748 153.0
[M+H-H2O]+ 192.138850 137.4
[M+HCOO]- 254.139791 164.0
[M+CH3COO]- 268.155441 198.1
[M+Na-2H]- 230.116256 151.4
[M]+ 209.14104142 142.1
[M]- 209.14213858 142.1
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