CID 97967

Dtxsid001309782

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCOC(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C12H15NO/c1-2-14-12(9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3

InChIKey

IUTOHCPJTMZSKI-UHFFFAOYSA-N

Compound name

4-ethoxy-4-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 189.11537 Da
Monoisotopic Mass: 2.0
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]+	190.122646	143.4
[M+Na]+	212.104588	151.6
[M-H]-	188.108094	146.1
[M+NH4]+	207.149193	160.9
[M+K]+	228.078528	148.6
[M+H-H2O]+	172.112630	130.7
[M+HCOO]-	234.113571	162.7
[M+CH3COO]-	248.129221	196.4
[M+Na-2H]-	210.090036	148.4
[M]+	189.11482142	139.9
[M]-	189.11591858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.