CID 139594602

Ns00061230

Structural Information

Molecular Formula

C₁₅H₂₁NO₂

SMILES

CCOC(=O)/C(=C\C1C2CCC(C2)C1(C)C)/C#N

InChI

InChI=1S/C15H21NO2/c1-4-18-14(17)11(9-16)8-13-10-5-6-12(7-10)15(13,2)3/h8,10,12-13H,4-7H2,1-3H3/b11-8-

InChIKey

CRJHOSYAIWNIDS-FLIBITNWSA-N

Compound name

ethyl (Z)-2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.15723 Da
Monoisotopic Mass: 3.8
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	163.5
[M+Na]+	270.146448	173.1
[M-H]-	246.149954	166.1
[M+NH4]+	265.191053	185.9
[M+K]+	286.120388	166.6
[M+H-H2O]+	230.154490	153.2
[M+HCOO]-	292.155431	178.7
[M+CH3COO]-	306.171081	205.9
[M+Na-2H]-	268.131896	162.9
[M]+	247.15668142	159.6
[M]-	247.15777858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.