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 148.8
[M+Na]+ 232.13081 155.6
[M-H]- 208.13431 151.5
[M+NH4]+ 227.17541 167.4
[M+K]+ 248.10475 153.0
[M+H-H2O]+ 192.13885 137.4
[M+HCOO]- 254.13979 164.0
[M+CH3COO]- 268.15544 198.1
[M+Na-2H]- 230.11626 151.4
[M]+ 209.14104 142.1
[M]- 209.14214 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