CID 44147217

Einecs 286-843-7

Structural Information

Molecular Formula

C₁₅H₂₃NO₂

SMILES

CCOC(=O)C(CC1CCC2CC1C2(C)C)C#N

InChI

InChI=1S/C15H23NO2/c1-4-18-14(17)11(9-16)7-10-5-6-12-8-13(10)15(12,2)3/h10-13H,4-8H2,1-3H3

InChIKey

ZODZFEQFLYGDIG-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.17288 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.180156	170.3
[M+Na]+	272.162098	176.6
[M-H]-	248.165604	169.8
[M+NH4]+	267.206703	185.9
[M+K]+	288.136038	174.5
[M+H-H2O]+	232.170140	156.6
[M+HCOO]-	294.171081	178.5
[M+CH3COO]-	308.186731	213.9
[M+Na-2H]-	270.147546	174.6
[M]+	249.17233142	177.3
[M]-	249.17342858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.