CID 3018842

Dtxsid101170851

Structural Information

Molecular Formula

C₁₅H₂₁NO₂

SMILES

CCOC(=O)C(=CCC1CC=C(C1(C)C)C)C#N

InChI

InChI=1S/C15H21NO2/c1-5-18-14(17)12(10-16)7-9-13-8-6-11(2)15(13,3)4/h6-7,13H,5,8-9H2,1-4H3

InChIKey

FDAVWZNEFYRZSM-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.15723 Da
Monoisotopic Mass: 3.3
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]+	248.164506	159.2
[M+Na]+	270.146448	168.5
[M-H]-	246.149954	162.6
[M+NH4]+	265.191053	178.6
[M+K]+	286.120388	164.4
[M+H-H2O]+	230.154490	148.0
[M+HCOO]-	292.155431	176.8
[M+CH3COO]-	306.171081	206.2
[M+Na-2H]-	268.131896	158.9
[M]+	247.15668142	156.5
[M]-	247.15777858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.