CID 44149071

84803-64-5

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

CCC(C#N)(C1=CCCCCC1)C(=O)OC

InChI

InChI=1S/C13H19NO2/c1-3-13(10-14,12(15)16-2)11-8-6-4-5-7-9-11/h8H,3-7,9H2,1-2H3

InChIKey

VYFVOYXLQYHQFL-UHFFFAOYSA-N

Compound name

methyl 2-cyano-2-(cyclohepten-1-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.14159 Da
Monoisotopic Mass: 3.0
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]+	222.148866	148.2
[M+Na]+	244.130808	153.1
[M-H]-	220.134314	151.7
[M+NH4]+	239.175413	163.4
[M+K]+	260.104748	155.1
[M+H-H2O]+	204.138850	137.1
[M+HCOO]-	266.139791	163.2
[M+CH3COO]-	280.155441	201.4
[M+Na-2H]-	242.116256	151.5
[M]+	221.14104142	140.3
[M]-	221.14213858	140.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.