CID 3022603

2-(2-ethylcycloheptyl)ethyl cyanoacetate

Structural Information

Molecular Formula
C14H23NO2
SMILES
CCC1CCCCCC1CCOC(=O)CC#N
InChI
InChI=1S/C14H23NO2/c1-2-12-6-4-3-5-7-13(12)9-11-17-14(16)8-10-15/h12-13H,2-9,11H2,1H3
InChIKey
MWRFTVDLCGREAK-UHFFFAOYSA-N
Compound name
2-(2-ethylcycloheptyl)ethyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.17288 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.180156 149.0
[M+Na]+ 260.162098 153.2
[M-H]- 236.165604 152.2
[M+NH4]+ 255.206703 163.8
[M+K]+ 276.136038 154.5
[M+H-H2O]+ 220.170140 137.5
[M+HCOO]- 282.171081 163.9
[M+CH3COO]- 296.186731 204.9
[M+Na-2H]- 258.147546 150.3
[M]+ 237.17233142 141.0
[M]- 237.17342858 141.0
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

No patent data available for this compound.